Summary

IMPPAT Phytochemical identifier: IMPHY008396

Phytochemical name: Methyl 8-(2-octylcyclopropyl)octanoate

Synonymous chemical names:
methyl dihydrosterculate

External chemical identifiers:
CID:543406, SureChEMBL:SCHEMBL2505317, MolPort-047-145-309

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Chemical structure information

SMILES:
CCCCCCCCC1CC1CCCCCCCC(=O)OC

InChI:
InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3

InChIKey:
WKDUVICSOMXTKJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCC3CCCCCCCC=O)OC

Functional groups:
COC(C)=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 acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Carbocyclic fatty acids

NP-Likeness score: 0.818

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Chemical structure download