Mrv1572004091615312D          

 25 24  0  0  0  0            999 V2000
   -8.2164    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02425

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCOC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-25-23(24)21-19-17-8-6-4-2/h3-22H2,1-2H3

> <INCHI_KEY>
IKYYXKWKFNBGJA-UHFFFAOYSA-N

> <FORMULA>
C23H46O2

> <MOLECULAR_WEIGHT>
354.619

> <EXACT_MASS>
354.349780721

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.076938860450454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecyl octanoate

> <ALOGPS_LOGP>
9.46

> <JCHEM_LOGP>
9.060081843333334

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874423976

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
109.52929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecyl octanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02425

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00974

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexadecyl Octanoate

> <SYNONYMS>
Caprylic acid, cetyl ester; Cetyl caprylate; Cetyl octanoate; Hexadecyl caprylate; Hexadecyl N-octanoate

$$$$