3-phenylhex-5-ynoic acid

• ChemBase ID: 247167
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: C(#C)CC(CC(=O)O)c1ccccc1
• Canonical SMILES: C#CCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C12H12O2/c1-2-6-11(9-12(13)14)10-7-4-3-5-8-10/h1,3-5,7-8,11H,6,9H2,(H,13,14)
• InChIKey: MFBKGGTURGCUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylhex-5-ynoic acid
• IUPAC Traditional name: 3-phenylhex-5-ynoic acid
• Synonyms: 3-phenylhex-5-ynoic acid

Database IDs

• MDL Number: MFCD20640343
• PubChem SID: 164303077
• PubChem CID: 13347354

CALCULATED PROPERTIES

• Acid pKa: 4.6074004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4806352
• LogD (pH = 7.4): -0.2956445
• Log P: 2.4245644
• Molar Refractivity: 54.1788 cm^3
• Polarizability: 20.786507 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%