Mrv1652303202019002D
11 10 0 0 0 0 999 V2000
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 4 2 0 0 0 0
7 1 1 0 0 0 0
7 2 1 0 0 0 0
7 5 2 0 0 0 0
8 3 1 0 0 0 0
8 6 1 0 0 0 0
9 8 2 0 0 0 0
10 4 1 0 0 0 0
11 6 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB15959
> <DATABASE_NAME>
YMDB
> <SMILES>
[H]\C(C=C(C)C)=C(\[H])C(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
> <INCHI_KEY>
KSKXSFZGARKWOW-GQCTYLIASA-N
> <FORMULA>
C8H12O
> <MOLECULAR_WEIGHT>
124.183
> <EXACT_MASS>
124.088815006
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
15.008429892848186
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E)-6-methylhepta-3,5-dien-2-one
> <ALOGPS_LOGP>
2.01
> <JCHEM_LOGP>
2.0197847550000003
> <ALOGPS_LOGS>
-1.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.727996659834126
> <JCHEM_PKA_STRONGEST_BASIC>
-4.5356426839095185
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
41.11660000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-methylhepta-3,5-dien-2-one
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB15959
> <GENERIC_NAME>
6-Methyl-3,5-heptadiene-2-one
$$$$