Mrv1652309272007342D          

 14 13  0  0  0  0            999 V2000
    3.1941   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800   -0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    1.0629    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 14  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4596

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

> <INCHI_KEY>
POULHZVOKOAJMA-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.846297240499034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecanoic acid

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.478308117666667

> <ALOGPS_LOGS>
-4.30

> <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>
58.67959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lauric acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4596

> <NAME>
Dodecanoic acid

> <CAS>
143-07-7

> <SYNONYMS>
1-Undecanecarboxylate; 1-Undecanecarboxylic acid; ABL; Aliphat No. 4; C12 fatty acid; Coconut oil fatty acids; DAO; Dodecanoate; Dodecanoic (lauric) acid; Dodecanoic acid (lauric acid); Dodecoic acid; Dodecylate; Dodecylcarboxylate; Dodecylic acid; Duodecyclic acid; Duodecylic acid; Edenor C 1298-100; Emery 650; Emery 651; Hydrofol acid 1255; Hydrofol acid 1295; Hystrene 9512; Kortacid 1299; LAP; LAU; Laurate; Lauric acid; Lauric acid (natural); Lauric acid, pure; Laurinsaeure; Laurostearate; Laurostearic acid; Lunac L 70; Lunac L 98; N-Dodecanoate; N-Dodecanoic acid; Neo-Fat 12; Neo-Fat 12-43; Ninol AA62 extra; Nissan NAA 122; Philacid 1200; Prifac 2920; Prifrac 2920; Undecane-1-carboxylic acid; Univol U 314; Univol U-314; Vulvate; Vulvic acid; Wecoline 1295

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

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