Mrv0541 05061306132D
18 17 0 0 0 0 999 V2000
3.3000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
7 4 1 0 0 0 0
8 6 2 0 0 0 0
9 6 1 0 0 0 0
11 10 2 0 0 0 0
12 5 1 0 0 0 0
13 1 1 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
14 2 1 0 0 0 0
14 9 2 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 12 2 0 0 0 0
17 15 2 0 0 0 0
18 3 1 0 0 0 0
18 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008587
> <DATABASE_NAME>
foodb
> <SMILES>
COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-13(7-4-5-12-16)8-6-9-14(2)10-11-15(17)18-3/h4-12H,1-3H3/b5-4+,8-6+,11-10+,13-7+,14-9+
> <INCHI_KEY>
MDXPQYRVTKKYEX-BWKOTIHCSA-N
> <FORMULA>
C15H18O3
> <MOLECULAR_WEIGHT>
246.3016
> <EXACT_MASS>
246.125594442
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
28.71012927718319
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
> <ALOGPS_LOGP>
3.61
> <JCHEM_LOGP>
2.775282042333332
> <ALOGPS_LOGS>
-3.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.257437944471903
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
78.28909999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008587
> <GENERIC_NAME>
Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate
$$$$