Summary

IMPPAT Phytochemical identifier: IMPHY006708

Phytochemical name: 7-(2-Octylcyclopropyl)heptanoic acid

Synonymous chemical names:
dihydromalvalic acid, dihydromalvalic acid (9,10-methylene hexadecanoic acid)

External chemical identifiers:
CID:71359694

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Chemical structure information

SMILES:
CCCCCCCCC1CC1CCCCCCC(=O)O

InChI:
InChI=1S/C18H34O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

InChIKey:
FSTZKYGQVCLPSX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCC3CCCCCCC=O)O

Functional groups:
CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC1

Scaffold Graph/Node level:
C1CC1

Scaffold Graph level:
C1CC1

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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: Carbocyclic fatty acids

NP-Likeness score: 1.006

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Chemical structure download