3,4,4-trimethylpent-2-enoic acid

• ChemBase ID: 284297
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=C\C(=O)O)(/C(C)(C)C)\C
• Canonical SMILES: C/C(=C\C(=O)O)/C(C)(C)C
• InChI: InChI=1S/C8H14O2/c1-6(5-7(9)10)8(2,3)4/h5H,1-4H3,(H,9,10)
• InChIKey: NFLSFCFOAOZXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4-trimethylpent-2-enoic acid
• IUPAC Traditional name: 3,4,4-trimethylpent-2-enoic acid
• Synonyms: 3,4,4-trimethylpent-2-enoic acid

Database IDs

• MDL Number: MFCD11172805
• PubChem SID: 180669828
• PubChem CID: 13929101

CALCULATED PROPERTIES

• Acid pKa: 5.2393355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7441803
• LogD (pH = 7.4): 0.04911522
• Log P: 2.1945784
• Molar Refractivity: 40.8716 cm^3
• Polarizability: 15.733859 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%