Summary

IMPPAT Phytochemical identifier: IMPHY017212

Phytochemical name: 3-Isopropyl-4-methyl-1-pentyn-3-ol

Synonymous chemical names:
3-isopropyl-4-methyl-1-pentyn-3-ol

External chemical identifiers:
CID:220090, ZINC:ZINC000001640855, SureChEMBL:SCHEMBL234858

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Chemical structure information

SMILES:
CC(C(C(C)C)(C#C)O)C

InChI:
InChI=1S/C9H16O/c1-6-9(10,7(2)3)8(4)5/h1,7-8,10H,2-5H3

InChIKey:
DIFXCBNNWBBNCA-UHFFFAOYSA-N

DeepSMILES:
CCCCC)C))C#C))O))C

Functional groups:
C#CC, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids, Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 0.19

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Chemical structure download