Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000262

Phytochemical name: Octanoic acid

Synonymous chemical names:
octanoic, caprylic acid (c8), caprylic-acid, octanoic acid, Octanoic Acid, octanoic acid, octanoate, caprylic (octanoic) acid, octanoic acidc, caprylic acid, octanoic acid (caprylic acid), n-octanoic acid, octanoic acid*, n-caprylic acid, octanoicacid, caprylic

External chemical identifiers:
CID:CID_379, ChEMBL:CHEMBL324846, ChEBI:CHEBI:28837, ZINC:ZINC000001530416, FDASRS:OBL58JN025, SureChEMBL:SCHEMBL3933, MolPort-001-792-057

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Chemical structure information

SMILES:
CCCCCCCC(=O)O

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

InChIKey:
WWZKQHOCKIZLMA-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-GL_Sciences_Inc-GLS00128, MSBNK-Keio_Univ-KO000435, MSBNK-Keio_Univ-KO000436, MSBNK-Osaka_Univ-OUF00383

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids, Unsaturated fatty acids

NP-Likeness score: 0.694

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Chemical structure download