deca-7,9-diynoic acid

• ChemBase ID: 248733
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(#CCCCCCC(=O)O)C#C
• Canonical SMILES: C#CC#CCCCCCC(=O)O
• InChI: InChI=1S/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h1H,5-9H2,(H,11,12)
• InChIKey: PTYCUPDEYOZEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: deca-7,9-diynoic acid
• IUPAC Traditional name: deca-7,9-diynoic acid
• Synonyms: deca-7,9-diynoic acid

Database IDs

• MDL Number: MFCD20655703
• PubChem SID: 164304643
• PubChem CID: 23238817

CALCULATED PROPERTIES

• Acid pKa: 3.9958832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.853288
• LogD (pH = 7.4): -0.7947039
• Log P: 2.3667226
• Molar Refractivity: 47.3006 cm^3
• Polarizability: 17.468946 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%