non-2-ynoic acid

• ChemBase ID: 82235
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: OC(=O)C#CCCCCCC
• Canonical SMILES: CCCCCCC#CC(=O)O
• InChI: InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h2-6H2,1H3,(H,10,11)
• InChIKey: ZAWLBSATNLQTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: non-2-ynoic acid
• IUPAC Traditional name: 2-nonynoic acid
• Synonyms: Non-2-ynoic acid

Database IDs

• CAS Number: 1846-70-4
• MDL Number: MFCD00014373
• PubChem SID: 162069354
• PubChem CID: 74611

CALCULATED PROPERTIES

• Acid pKa: 3.5925672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.338716
• LogD (pH = 7.4): -0.1043757
• Log P: 3.2412431
• Molar Refractivity: 44.2898 cm^3
• Polarizability: 16.723219 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive