Mrv1652303202018592D
10 9 0 0 0 0 999 V2000
-4.6775 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9630 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8196 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 1.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 1.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01384
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCOC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
> <INCHI_KEY>
AOGQPLXWSUTHQB-UHFFFAOYSA-N
> <FORMULA>
C8H16O2
> <MOLECULAR_WEIGHT>
144.2114
> <EXACT_MASS>
144.115029756
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
17.572729592870203
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
hexyl acetate
> <ALOGPS_LOGP>
3.02
> <JCHEM_LOGP>
2.1355846863333334
> <ALOGPS_LOGS>
-2.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176960734
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
40.4884
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
hexyl acetate
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01384
> <GENERIC_NAME>
Hexyl acetate
> <SYNONYMS>
1-Hexyl acetate; ACETATE ION; Acetic acid n-hexyl ester; Acetic acid, hexyl ester; acetic acid, ion(1-); CH3-COO(-); Cyclohexyl acetate; Ethanoat; ethanoate; Hexyl alcohol, acetate; Hexyl ester of acetic acid; Hexyl ethanoate; Hexylester kyseliny octove; l-Hexyl acetate; MeCO2 anion; Methylamyl acetate; n-Hexyl acetate; n-Hexyl ethanoate
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