Summary

IMPPAT Phytochemical identifier: IMPHY017672

Phytochemical name: Acetic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

Synonymous chemical names:
borneol acetate, borneol,acetate

External chemical identifiers:
CID:67173459, SureChEMBL:SCHEMBL1819628

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Chemical structure information

SMILES:
OC1CC2C(C1(C)CC2)(C)C.CC(=O)O

InChI:
InChI=1S/C10H18O.C2H4O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-2(3)4/h7-8,11H,4-6H2,1-3H3;1H3,(H,3,4)

InChIKey:
KRWZEWKBDHLCKR-UHFFFAOYSA-N

DeepSMILES:
OCCCCC5C)CC5)))C)C.CC=O)O

Functional groups:
CC(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC1C2

Scaffold Graph/Node level:
C1CC2CCC1C2

Scaffold Graph level:
C1CC2CCC1C2

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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: Camphane monoterpenoids

NP-Likeness score: 1.926

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Chemical structure download