Mrv0541 02241219422D
19 19 0 0 0 0 999 V2000
-5.5050 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5050 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4809 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4809 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8976 1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7658 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0534 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2012 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0787 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7925 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5050 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
4 5 2 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
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016598
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C\C\C=C\CCCCC1CCC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6+,10-9+
> <INCHI_KEY>
DAVBRGLWAOXZKF-AVQMFFATSA-N
> <FORMULA>
C18H30O
> <MOLECULAR_WEIGHT>
262.4302
> <EXACT_MASS>
262.229665582
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
34.7862398862213
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(5E,8E)-tetradeca-5,8-dien-1-yl]cyclobutan-1-one
> <ALOGPS_LOGP>
6.65
> <JCHEM_LOGP>
6.197592544666667
> <ALOGPS_LOGS>
-6.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.51900152261139
> <JCHEM_PKA_STRONGEST_BASIC>
-7.411764664534639
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
85.6661
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(5E,8E)-tetradeca-5,8-dien-1-yl]cyclobutan-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016598
> <GENERIC_NAME>
2-(5,8-Tetradecadienyl)cyclobutanone
$$$$