2-[(hex-4-en-1-yn-3-yloxy)carbonyl]benzoic acid

• ChemBase ID: 85804
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: O(C(=O)c1ccccc1C(=O)O)C(C#C)/C=C/C
• Canonical SMILES: C/C=C/C(OC(=O)c1ccccc1C(=O)O)C#C
• InChI: InChI=1S/C14H12O4/c1-3-7-10(4-2)18-14(17)12-9-6-5-8-11(12)13(15)16/h2-3,5-10H,1H3,(H,15,16)
• InChIKey: KDTMZPJUCMQOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(hex-4-en-1-yn-3-yloxy)carbonyl]benzoic acid
• IUPAC Traditional name: 2-[(hex-4-en-1-yn-3-yloxy)carbonyl]benzoic acid
• Synonyms: 2-{[(1-eth-1-ynylbut-2-enyl)oxy]carbonyl}benzoic acid

Database IDs

• CAS Number: 175205-32-0
• MDL Number: MFCD00220857
• PubChem SID: 162072920
• PubChem CID: 5702982

CALCULATED PROPERTIES

• Acid pKa: 3.0793266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65027636
• LogD (pH = 7.4): -0.424342
• Log P: 3.0400407
• Molar Refractivity: 67.4261 cm^3
• Polarizability: 24.961262 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true