Summary

IMPPAT Phytochemical identifier: IMPHY016047

Phytochemical name: trans-Verbenyl acetate

Synonymous chemical names:
trans-verbenyl acetate

External chemical identifiers:
CID:6428417

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C=C(C)[C@H]2C[C@@H]1C2(C)C

InChI:
InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m1/s1

InChIKey:
OZBFUQLOVFXDNK-VWYCJHECSA-N

DeepSMILES:
CC=O)O[C@H]C=CC)[C@H]C[C@@H]6C4C)C

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

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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: 2.979

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Chemical structure download