Mrv1652309272007342D          

 18 17  0  0  0  0            999 V2000
   19.3778    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6634    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9490    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2345    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5202    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8058    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0913    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3770    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6626    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9481    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2338    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5193    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8049    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0904    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3760    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9473    4.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617    5.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4797

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <INCHI_KEY>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35684664668638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecanoic acid

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
6.256582777666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
77.08359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4797

> <NAME>
Palmitic acid

> <CAS>
57-10-3

> <SYNONYMS>
1-Hexyldecanoate; 1-Hexyldecanoic acid; 1-Pentadecanecarboxylic acid; C16 fatty acid; Cetylic acid; Edenor C16; Emersol 140; Emersol 143; FAT; Glycon P-45; Hexadecanoate; Hexadecanoate (n-C16:0); Hexadecanoic acid; Hexadecanoic acid palmitic acid; Hexadecoate; Hexadecoic acid; Hexadecylic acid; Hexaectylic acid; Hydrofol; Hydrofol acid 1690; Hystrene 8016; Hystrene 9016; Industrene 4516; Kortacid 1698; Loxiol EP 278; Lunac P 95; Lunac P 95KC; Lunac P 98; N-Hexadecanoate; N-Hexadecanoic acid; N-Hexadecoate; N-Hexadecoic acid; Palmitate; Palmitinate; Palmitinic acid; Palmitinsaeure; Palmitoate; Palmitoic acid; PAM; Pentadecanecarboxylate; Pentadecanecarboxylic acid; PLM; Prifac 2960; Prifrac 2960; Pristerene 4934; Univol U332

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Enzyme Inhibitor; Metabolite; Household Toxin; Animal Toxin; Natural Compound

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