Mrv0541 02241214472D          

 31 30  0  0  0  0            999 V2000
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    0.7841   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB010847

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3

> <INCHI_KEY>
CGNVIRPGBUXJES-UHFFFAOYSA-N

> <FORMULA>
C30H60O

> <MOLECULAR_WEIGHT>
436.7968

> <EXACT_MASS>
436.464416542

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
63.43478153339336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triacontanal

> <ALOGPS_LOGP>
10.80

> <JCHEM_LOGP>
12.321927835333334

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
140.5722

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.68e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacontanal

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010847

> <GENERIC_NAME>
Triacontanal

$$$$