Mrv0541 02241214222D          

 13 12  0  0  0  0            999 V2000
    2.1439    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.8572    0.0000 O   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
  2  4  2  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
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB020002

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C/COC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-

> <INCHI_KEY>
FQMZVFJYMPNUCT-XFFZJAGNSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.547092737784567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl formate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
2.8948099983333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.827039323514772

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.8431

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl formate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020002

> <GENERIC_NAME>
Neryl formate

$$$$