Mrv1652309272007422D          

 10  9  0  0  0  0            999 V2000
   -0.5845   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003554

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

> <INCHI_KEY>
WWZKQHOCKIZLMA-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.404174014251353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octanoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975275996319

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.275600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caprylic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4594

> <NAME>
Caprylic acid

> <CAS>
124-07-2

> <SYNONYMS>
1,2-Cyclohexanedicarboxylic acid, benzyl C8-10-isoalkyl esters, C9-rich; 1-Heptanecarboxylate; 1-Heptanecarboxylic acid; 2-Butenoic acid, 4,4'-[(dibutylstannylene)bis(oxy)]bis[4-oxo-, (2Z,2'Z)-, di-C8-10-isoalkyl esters, C9-rich; Alcohols, C6 and C8-iso-, distn. residues; alcohols, C8-14, .gamma.-.omega.-perfluoro; Alcohols, C8-18, ethoxylated propoxylated; Amides, C8-18 and C18-unsatd., N-[2-[(2-aminoethyl)amino]ethyl], acetates; Amides, C8-18 and C18-unsatd., N-[3-(dimethylamino)propyl]; Benzenamine, N-phenyl-, ar,ar'-(C9-rich C8-10-branched alkyl) derivs.; Caprylate; Capryllic acid; capryloate; Caprylsaeure; Carpylic acid; Distillates (lignocellulosic), hydrotreated, C8-26-branched, cyclic and linear; Distillates, petroleum, steam-cracked, C8-12 fraction; Emery 657; Enantic acid; Fatty acids, C6-10; Fatty acids, C8-10, mixed esters with dipentaerythritol, isooctanoic acid, pentaerythritol and tripentaerythritol; Fatty acids, C8-18; Fatty acids, C8-18 and C18-unsatd.; Fatty acids, C8-18 and C18-unsatd., Me esters; Fatty acids, C8-18 and C18-unsatd., sodium salts; Glycerides, C8-18 and C18-unsatd.; Kaprylsaeure; Kerosine (lignocellulosic), hydrotreated, C8-16-branched, cyclic and linear; Kortacid 0899; Lunac 8-95; Lunac 8-98; N-Caprylate; N-Caprylic acid; N-Octanoate; N-Octanoic acid; N-Octoate; N-Octoic acid; N-Octylate; N-Octylic acid; Naphtha, petroleum, light steam-cracked, debenzenized, C8-16-cycloalkadiene conc.; Neo-Fat 8; Neo-Fat 8S; Non-ionic fluorosurfactant (generic); octanoate; OCTANOIC ACID; octanoic acid; Octanoic acid; Octic acid; octoic acid; Octylate; Octylic acid; OPOPANAX, NON-SPECIFIC; Oxirane, 2-methyl-, polymer with oxirane, mono[2-hydroxy-3-[(.gamma.-.omega.-perfluoro-C8-20-alkyl)thio]propyl] ethers; Phosphoric acid, C8-10-alkyl esters; Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-, mono-C8-10-alkyl ethers, phosphates; Prifac 2901; Propanedioic acid, mono(.gamma.-.omega.-perfluoro-C8-12-alkyl) derivs., bis[4-(ethenyloxy)butyl] esters; Soaps, stocks, C8-18 and C18 unsaturated alkyl, acidulated; Thiols, C8-20, gamma-omega-perfluoro-, telomers with acrylamide

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Dye; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

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