3,4,4-Trimethyl-5-oxo-2-hexenoic acid

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Basic information

CAS: 14919-54-1
Standard SMILES: CC(=O)C(C)(C)/C(C)=C/C(=O)O
InChIKey: SEWNGIZDLCBMTA-AATRIKPKSA-N
Molecular formula: C9H14O3
Average molar mass: 170.21 g/mol
Monoisotopic mass: 170.0942943

Names & identifiers

Preferred name: 3,4,4-Trimethyl-5-oxo-2-hexenoic acid
IUPAC: (E)-3,4,4-trimethyl-5-oxohex-2-enoic acid

Names & synonyms

14919-56-3(Z)-3,4,4-Trimethyl-5-oxo-2-hexenoic acid(E)-3,4,4-trimethyl-5-oxohex-2-enoic acid3,4,4-TRIMETHYL-5-OXO-2-HEXENOIC ACIDNSC15690714919-54-12-Hexenoic acid, 3,4,4-trimethyl-5-oxo-, (E)-SEWNGIZDLCBMTA-AATRIKPKSA-NNSC-156907(2E)-3,4,4-Trimethyl-5-oxo-2-hexenoic acid #90612-53-6

Database identifiers

CAS: 14919-54-1、90612-53-6
PubChem CID: 5370192
Nikkaji: J1.557.003B、J102.325J

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 236

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Compound notes

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