Summary

IMPPAT Phytochemical identifier: IMPHY012304

Phytochemical name: Nopyl acetate

Synonymous chemical names:
nopyl acetate

External chemical identifiers:
CID:101604, ChEMBL:CHEMBL257347, SureChEMBL:SCHEMBL132597, MolPort-002-568-054

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Chemical structure information

SMILES:
CC(=O)OCCC1=CCC2CC1C2(C)C

InChI:
InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3

InChIKey:
AWNOGHRWORTNEI-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCC=CCCCC6C4C)C

Functional groups:
CC=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 1.836

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Chemical structure download