Cyclotene (YMDB01663)

Identification

YMDB ID

YMDB01663

Name

Cyclotene

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

Cyclotene belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review a significant number of articles have been published on Cyclotene.

Structure

MOL SDF PDB SMILES InChI

Synonyms

2-Cyclopenten-1-one, 2-hydroxy-3-methyl-
2-Hydroxy-1-methylcyclopenten-3-one
2-Hydroxy-3-methyl-2-cyclopenten-1-one
2-Hydroxy-3-methyl-2-cyclopenten-1-one (Cyclotene)
2-hydroxy-3-methyl-2-cyclopenten1-one (cycloten)
2-Hydroxy-3-methyl-2-cyclopentene-1-one(cyclotene)
2-hydroxy-3-methyl-2-cyclopentenone
2-Hydroxy-3-methylcyclopent-2-en-1-one
2-hydroxy-3-methylcyclopent-2-enone
2-Hydroxy-3-methylcyclopentenone
3-Methyl-1,2-cyclopentanedione (cyclotene)
Corylon
Corylone
Cycloten
Maple lactone
Methylcyclopentenolone
Cyclotene

CAS number

80-71-7

Weight

Average: 112.1265
Monoisotopic: 112.0524295

InChI Key

CFAKWWQIUFSQFU-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3

IUPAC Name

2-hydroxy-3-methylcyclopent-2-en-1-one

Traditional IUPAC Name

cyclotene

Chemical Formula

C₆H₈O₂

SMILES

CC1=C(O)C(=O)CC1

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Enol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Solid

Charge

Melting point

106.5 °C

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	198 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	0.77	ChemAxon
logS	0.25	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.99 m³·mol⁻¹	ChemAxon
Polarizability	11.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Caramel	FDB008103
Coffee	FDB008103
Maple	FDB008103
Sugar	FDB008103
Sweet	FDB008103
Woody	FDB008103

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-a5794263e8fc3b77a0da	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2900000000-443c9e416dd135f377f8	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9600000000-ff69e503b03cae6a7800	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-9000000000-3d372ea8b42cf1712eca	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-927a6165f31587a98747	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-3900000000-a9c6bddefe3fe4bc5396	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9000000000-dc99abf78fed8af7f6dd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9500000000-c5ab7a62fd90435027a3	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-9000000000-ce380cfd591088691e0d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-70fec2d9bc8407f4526d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-9600000000-ef24c7460c2dd9567fd5	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9600000000-453c8a59b6989e49e622	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f374341928e04208d34d	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-03di-9300000000-bb5ced3db053bc297e39	JSpectraViewer \| MoNA
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	Not Available
HMDB ID	HMDB0303163
Pubchem Compound ID	6660
Kegg ID	Not Available
ChemSpider ID	6408
FOODB ID	FDB008103
Wikipedia ID	Not Available
BioCyc ID	Not Available

Structure for #<Compound:0xb0b4efdc>