Mrv0541 02241222482D
12 12 0 0 0 0 999 V2000
-2.0920 -4.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7594 -5.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 -5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 -5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -5.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 -3.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1945 -6.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 -4.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -4.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -3.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 -2.7964 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
1 5 2 0 0 0 0
1 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB006131
> <DATABASE_NAME>
foodb
> <SMILES>
CC\C=C\CC1=C(C)CCC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4+
> <INCHI_KEY>
XMLSXPIVAXONDL-SNAWJCMRSA-N
> <FORMULA>
C11H16O
> <MOLECULAR_WEIGHT>
164.2441
> <EXACT_MASS>
164.120115134
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
19.89154835278829
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one
> <ALOGPS_LOGP>
3.32
> <JCHEM_LOGP>
3.0967138536666665
> <ALOGPS_LOGS>
-2.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.78438047953379
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
52.8994
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB006131
> <GENERIC_NAME>
trans-Jasmone
$$$$