Summary

IMPPAT Phytochemical identifier: IMPHY016240

Phytochemical name: 2-Hydroxy-2-methyl-but-3-enyl 2-methyl-2(Z)-butenoate

Synonymous chemical names:
2-hydroxy-2-methyl-3-butenyl angelate

External chemical identifiers:
CID:5367751

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Chemical structure information

SMILES:
C/C=C(/C(=O)OCC(C=C)(O)C)C

InChI:
InChI=1S/C10H16O3/c1-5-8(3)9(11)13-7-10(4,12)6-2/h5-6,12H,2,7H2,1,3-4H3/b8-5+

InChIKey:
QQSQGJPTALGCLH-VMPITWQZSA-N

DeepSMILES:
C/C=C/C=O)OCCC=C))O)C)))))C

Functional groups:
C/C=C(C)C(=O)OC, C=CC, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.291

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Chemical structure download