Mrv0541 02241209472D          

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M  END
> <DATABASE_ID>
CHEM029807

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)25-26(2)28/h10-11H,3-9,12-25H2,1-2H3/b11-10-

> <INCHI_KEY>
JOPYJNRQQOWTHX-KHPPLWFESA-N

> <FORMULA>
C27H50O2

> <MOLECULAR_WEIGHT>
406.6847

> <EXACT_MASS>
406.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.927319522955976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(18Z)-heptacos-18-ene-2,4-dione

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
10.002689932333336

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.060955857244432

> <JCHEM_PKA_STRONGEST_BASIC>
-7.155739597968944

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
128.45449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(18Z)-heptacos-18-ene-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nervonoylacetone

$$$$