Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000725

Phytochemical name: 6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl acetate

Synonymous chemical names:
pinocarvyl acetate, cis-Pinocarvyl acetate, trans-pinocarvyl acetate, trans-Pinocarvyl acetate, Pinocarvyl acetate, cis-pinocarvyl acetate, 6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl acetate

External chemical identifiers:
CID:CID_102553, SureChEMBL:SCHEMBL11194228

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Chemical structure information

SMILES:
CC(=O)OC1CC2CC(C1=C)C2(C)C

InChI:
InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3

InChIKey:
UDBAGFUFASPUFS-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCC6=C))C4C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC1C2

Scaffold Graph/Node level:
CC1CCC2CC1C2

Scaffold Graph level:
CC1CCC2CC1C2

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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: 2.975

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Chemical structure download