Summary

IMPPAT Phytochemical identifier: IMPHY017535

Phytochemical name: Methyl 3-[2-[(2-decylcyclopropyl)methyl]cyclopropyl]propanoate

Synonymous chemical names:
cyclopropanepropionic acid,2-[(2-decylcyclopropyl) methyl ester

External chemical identifiers:
CID:590781

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Chemical structure information

SMILES:
CCCCCCCCCCC1CC1CC1CC1CCC(=O)OC

InChI:
InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-17-14-19(17)16-20-15-18(20)12-13-21(22)23-2/h17-20H,3-16H2,1-2H3

InChIKey:
UUEGGKLQKBHHGR-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCC3CCCC3CCC=O)OC

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC1CC1CC1

Scaffold Graph/Node level:
C1CC1CC1CC1

Scaffold Graph level:
C1CC1CC1CC1

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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: 1.013

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Chemical structure download