3-ethoxy-4-methylpent-4-enoic acid

• ChemBase ID: 236890
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(C(=O)O)C(C(=C)C)OCC
• Canonical SMILES: CC(=C)C(OCC)CC(=O)O
• InChI: InChI=1S/C8H14O3/c1-4-11-7(6(2)3)5-8(9)10/h7H,2,4-5H2,1,3H3,(H,9,10)
• InChIKey: QUCGYSXIZNECFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-methylpent-4-enoic acid
• IUPAC Traditional name: 3-ethoxy-4-methylpent-4-enoic acid
• Synonyms: 3-ethoxy-4-methylpent-4-enoic acid

Database IDs

• MDL Number: MFCD22369869
• PubChem SID: 164292800
• PubChem CID: 71755801

CALCULATED PROPERTIES

• Acid pKa: 4.759741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.418611
• LogD (pH = 7.4): -1.3578037
• Log P: 1.2307316
• Molar Refractivity: 41.66 cm^3
• Polarizability: 16.449564 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%