Mrv0541 02241214342D          

 13 13  0  0  0  0            999 V2000
    2.1669    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015045

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C\CCC1(C)CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h4-5H,3,6-9H2,1-2H3/b5-4+

> <INCHI_KEY>
NIKDJTTZUYNCMM-SNAWJCMRSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.463028298123078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3E)-hex-3-en-1-yl]-5-methyloxolan-2-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.7855783969999997

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.050869344071735

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
53.4097

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3E)-hex-3-en-1-yl]-5-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015045

> <GENERIC_NAME>
4-Hydroxy-4-methyl-7-decenoic acid gamma-lactone

$$$$