Summary

IMPPAT Phytochemical identifier: IMPHY017513

Phytochemical name: Benzene, (1-methoxy-4-methyl-3-pentenyl)-

Synonymous chemical names:
(1-methoxy-4-methyl-3-pentenyl)benzene

External chemical identifiers:
CID:578115

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Chemical structure information

SMILES:
COC(c1ccccc1)CC=C(C)C

InChI:
InChI=1S/C13H18O/c1-11(2)9-10-13(14-3)12-7-5-4-6-8-12/h4-9,13H,10H2,1-3H3

InChIKey:
UYDTXTQIRSMCDZ-UHFFFAOYSA-N

DeepSMILES:
COCcccccc6))))))CC=CC)C

Functional groups:
CC=C(C)C, COC

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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: Benzene and substituted derivatives

ClassyFire Subclass: Benzylethers

NP-Likeness score: 1.177

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Chemical structure download