Summary

IMPPAT Phytochemical identifier: IMPHY017263

Phytochemical name: o-(1-Propylpentyl)phenol

Synonymous chemical names:
2-(octan-4-yl)phenol

External chemical identifiers:
CID:3015923, SureChEMBL:SCHEMBL177521

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Chemical structure information

SMILES:
CCCCC(c1ccccc1O)CCC

InChI:
InChI=1S/C14H22O/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)15/h6-7,10-12,15H,3-5,8-9H2,1-2H3

InChIKey:
RBSPWYFBQCZMNZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCcccccc6O)))))))CCC

Functional groups:
cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: 1-hydroxy-4-unsubstituted benzenoids

NP-Likeness score: 0.705

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Chemical structure download