3-(1-hydroxycyclohexyl)prop-2-ynoic acid

• ChemBase ID: 58677
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: C1CCCC(C1)(C#CC(=O)O)O
• Canonical SMILES: OC(=O)C#CC1(O)CCCCC1
• InChI: InChI=1S/C9H12O3/c10-8(11)4-7-9(12)5-2-1-3-6-9/h12H,1-3,5-6H2,(H,10,11)
• InChIKey: FKWVRMMNSOVDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-hydroxycyclohexyl)prop-2-ynoic acid
• IUPAC Traditional name: 3-(1-hydroxycyclohexyl)prop-2-ynoic acid
• Synonyms: 3-(1-Hydroxycyclohexyl)prop-2-ynoic acid

Database IDs

• MDL Number: MFCD06619379
• PubChem SID: 162063440
• PubChem CID: 4912974

CALCULATED PROPERTIES

• Acid pKa: 3.125291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8864765
• LogD (pH = 7.4): -1.9970198
• Log P: 1.460668
• Molar Refractivity: 43.9633 cm^3
• Polarizability: 16.661646 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false