Summary

IMPPAT Phytochemical identifier: IMPHY015572

Phytochemical name: 3,7-Dimethyl-6,7-epoxyoctan-1-ol

Synonymous chemical names:
citronellol epoxyde

External chemical identifiers:
CID:98467, SureChEMBL:SCHEMBL7977453

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Chemical structure information

SMILES:
OCCC(CCC1OC1(C)C)C

InChI:
InChI=1S/C10H20O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h8-9,11H,4-7H2,1-3H3

InChIKey:
KCNJNSNPPWXJGM-UHFFFAOYSA-N

DeepSMILES:
OCCCCCCOC3C)C))))))C

Functional groups:
CC1OC1(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

Scaffold Graph level:
C1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.909

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Chemical structure download