oct-7-ynoic acid

• ChemBase ID: 244800
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(#C)CCCCCC(=O)O
• Canonical SMILES: C#CCCCCCC(=O)O
• InChI: InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h1H,3-7H2,(H,9,10)
• InChIKey: WJBHDZBQZOMDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-7-ynoic acid
• IUPAC Traditional name: 7-octynoic acid
• Synonyms: oct-7-ynoic acid

Database IDs

• MDL Number: MFCD19228078
• PubChem SID: 164300710
• PubChem CID: 5312700

CALCULATED PROPERTIES

• Acid pKa: 4.765658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0857496
• LogD (pH = 7.4): -0.6904256
• Log P: 1.8928787
• Molar Refractivity: 38.7372 cm^3
• Polarizability: 14.886585 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%