Mrv1652304272019002D
20 19 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 18 2 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB003861
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3
> <INCHI_KEY>
NIDGCIPAMWNKOA-UHFFFAOYSA-N
> <FORMULA>
C20H38
> <MOLECULAR_WEIGHT>
278.5157
> <EXACT_MASS>
278.297351216
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
38.579376870784166
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,11,15-trimethyl-3-methylidenehexadec-1-ene
> <ALOGPS_LOGP>
8.12
> <JCHEM_LOGP>
8.073267130666668
> <ALOGPS_LOGS>
-6.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
93.43419999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.14e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,11,15-trimethyl-3-methylidenehexadec-1-ene
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003861
> <GENERIC_NAME>
Neophytadiene
$$$$