Summary

IMPPAT Phytochemical identifier: IMPHY017273

Phytochemical name: Bicyclo[3.1.1]hept-3-en-2-ol

Synonymous chemical names:
bicyclo[3,1,1]hept-3-en-2-ol

External chemical identifiers:
CID:314195, SureChEMBL:SCHEMBL17027688

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Chemical structure information

SMILES:
OC1C=CC2CC1C2

InChI:
InChI=1S/C7H10O/c8-7-2-1-5-3-6(7)4-5/h1-2,5-8H,3-4H2

InChIKey:
PNOQCFFXXDNXKF-UHFFFAOYSA-N

DeepSMILES:
OCC=CCCC6C4

Functional groups:
CC=CC, CO

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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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP-Likeness score: 2.27

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Chemical structure download