(3Z)-hex-3-en-1-yl 2-oxopropanoate

• ChemBase ID: 110708
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C(=C\CCOC(=O)C(=O)C)\CC
• Canonical SMILES: CC/C=C\CCOC(=O)C(=O)C
• InChI: InChI=1S/C9H14O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4-
• InChIKey: LKNXTZXOBHAYSR-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl 2-oxopropanoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl 2-oxopropanoate
• Synonyms: cis-3-HEXENYLPYRUVATE

Database IDs

• PubChem SID: 162105770
• PubChem CID: 5363291

CALCULATED PROPERTIES

• Acid pKa: 16.900831
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.296216
• LogD (pH = 7.4): 2.296216
• Log P: 2.296216
• Molar Refractivity: 46.951 cm^3
• Polarizability: 17.916956 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215995

MP Biomedicals Rare Chemical collection