Diol (3,7-dimethylocta-1,5-dien-3,7-)
Mrv1572001071617062D
12 11 0 0 0 0 999 V2000
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.7145 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
1.2375 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
-0.4125 -0.7145 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
2.0625 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
3 9 1 0 0 0 0
7 10 1 0 0 0 0
3 11 1 0 0 0 0
7 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004413
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)(O)C=CCC(C)(O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3
> <INCHI_KEY>
QEOHJVNDENHRCH-UHFFFAOYSA-N
> <FORMULA>
C10H18O2
> <MOLECULAR_WEIGHT>
170.252
> <EXACT_MASS>
170.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
19.818189072881324
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,6-dimethylocta-3,7-diene-2,6-diol
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
1.3759430523333336
> <ALOGPS_LOGS>
-1.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.291805638474667
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.781254105926628
> <JCHEM_PKA_STRONGEST_BASIC>
-1.1553935849547616
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
52.1553
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.32e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylocta-3,7-diene-2,6-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004413
> <GENERIC_NAME>
(3S),7-Dimethylocta-1,5-dien-3,7-diol
$$$$