Mrv1652304272018552D          

 12 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    1.2375    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  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003730

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

> <INCHI_KEY>
GHVNFZFCNZKVNT-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60666350635801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-3.26

> <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>
49.477599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capric acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4773

> <NAME>
Capric acid

> <CAS>
334-48-5

> <SYNONYMS>
1,3-Propanediol, 2,2-bis[[(.gamma.-.omega.-perfluoro-C10-20-alkyl)thio]methyl] derivs., phosphates; 1,3-Propanediol, 2,2-bis[[(.gamma.-.omega.-perfluoro-C10-20-alkyl)thio]methyl] derivs., phosphates, ammonium salts; 1-Nonanecarboxylate; 1-Nonanecarboxylic acid; Alcohols, C10-12; alcohols, C10-16, ethoxylated; Alcohols, C10-16, ethoxylated propoxylated; Alcohols, C10-16, potassium salts; Alkanes, C10-13, chloro-; Alkanes, C10-15-iso-, cyclic and linear; Alkenes, C>10 .alpha.-, oxidized; Alkenes, C>10 .alpha.-, polymd.; Amines, C10-18-alkyldimethyl, N-oxides; Benzene, C10-16-alkyl derivatives; Benzene, mono-C10-13-alkyl derivs., distn. residues; Benzene, mono-C10-13-alkyl derivs., fractionation bottoms, heavy ends, sulfonated; Benzene, mono-C10-13-alkyl derivs., fractionation bottoms, light ends; Benzenesulfonic acid, 4-C10-13-sec-alkyl derivs., calcium salts; Benzenesulfonic acid, di-C10-18-alkyl derivs.; Benzenesulfonic acid, di-C10-18-alkyl derivs. barium salts; Benzenesulfonic acid, mono-C10-13-alkyl derivs., compds. with N1,N1-dimethyl-1,3-propanediamine; Betaines, C10-16-alkyl(2-hydroxy-3-sulfopropyl)dimethyl; Caprate; Caprinate; Caprinic acid; Caprynate; Caprynic acid; decanoate; decanoic acid; Decanoic acid; DECANOIC ACID; Decoate; Decoic acid; Decylate; Decylic acid; Distillates (Fischer-Tropsch), hydroisomerized middle, C10-13-branched alkane fraction; Distillates (petroleum), cracked stripped steam-cracked petroleum distillates, C10-12 fraction; Emery 659; Fatty acids, C10-13-branched, vinyl esters; Gas oils (petroleum), vacuum, hydrocracked, hydroisomerized, hydrogenated, C10-25, branched and cyclic; Lunac 10-95; Lunac 10-98; N-Caprate; N-Capric acid; N-Decanoate; N-Decanoic acid; N-Decoate; N-Decoic acid; N-Decylate; N-Decylic acid; Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-, mono-C10-12-alkyl ethers, phosphates; Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-, mono-C10-16-alkyl ethers, phosphates; Prifac 2906; Prifac 296; Quaternary ammonium compounds, benzyl-C10-16-alkyldimethyl, chlorides; Quaternary ammonium compounds, di-C10-C22 alkyl, dimethyl, chlorides, compounds with smectite (Benzyl monoalkyl chain quaternary ammonium compound); Resin acids and Rosin acids, fumarated, C9-11-isoalkyl esters, C10-rich

> <TYPES>
Organic Compound; Food Toxin; Antifungal Agent; Metabolite; Dye; Household Toxin; Animal Toxin; Natural Compound

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