Mrv1652304091823052D          

 19 18  0  0  0  0            999 V2000
10008.398510006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.683010006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.968410006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.253610006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.538810006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.823810006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.109010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.394210006.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.679410006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.964410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.679410007.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.538810007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.112110006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.827710006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.543410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.256910006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.974610006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.256910007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.398510007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1 13  1  0  0  0  0
  1 19  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  2  3  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010417

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3

> <INCHI_KEY>
ZGIGZINMAOQWLX-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.403

> <EXACT_MASS>
264.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.95183795385303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
4.603222981333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434726067085

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
84.1362

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010417

> <GENERIC_NAME>
3,7,11-Trimethyldodeca-2,6,10-trienyl acetate

$$$$