Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003432

Phytochemical name: 3-Methyl-2-buten-1-OL

Synonymous chemical names:
3-methyl-2-butenol, 3-methylbut-2-en-1-ol, 3-methyl-but-2-en-1-ol, 3-methyl-2-buten-1-ol, 3-methyl-2-buten-1-ol (syn.4 prenol), prenol (3-methylbut-2-en-1-01), (e)-3-methyl-2-butenol, prenol, 3-methyl-2-buten-1-ol b

External chemical identifiers:
CID:CID_11173, ChEMBL:CHEMBL3184952, ChEBI:CHEBI:16019, ZINC:ZINC000000897129, FDASRS:55MY0HM445, SureChEMBL:SCHEMBL115620, MolPort-001-793-102

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Chemical structure information

SMILES:
OCC=C(C)C

InChI:
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3

InChIKey:
ASUAYTHWZCLXAN-UHFFFAOYSA-N

DeepSMILES:
OCC=CC)C

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

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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 Classifier Biosynthetic pathway: Fatty acids, Terpenoids

NP Classifier Superclass: Fatty acyls, Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids, Fatty alcohols

NP-Likeness score: 2.441

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Chemical structure download