4-[2-(1-hydroxycyclohexyl)ethynyl]benzoic acid

• ChemBase ID: 34127
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: C1(CCCCC1)(C#Cc1ccc(cc1)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C#CC1(O)CCCCC1
• InChI: InChI=1S/C15H16O3/c16-14(17)13-6-4-12(5-7-13)8-11-15(18)9-2-1-3-10-15/h4-7,18H,1-3,9-10H2,(H,16,17)
• InChIKey: UFCRRRKBNHINRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-hydroxycyclohexyl)ethynyl]benzoic acid
• IUPAC Traditional name: 4-[2-(1-hydroxycyclohexyl)ethynyl]benzoic acid
• Synonyms: 4-[(1-Hydroxycyclohexyl)ethynyl]benzoic acid

Database IDs

• MDL Number: MFCD06740203
• PubChem SID: 160997434
• PubChem CID: 7182992

CALCULATED PROPERTIES

• Acid pKa: 4.2129436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7539188
• LogD (pH = 7.4): 0.035753526
• Log P: 3.060362
• Molar Refractivity: 66.6658 cm^3
• Polarizability: 26.168512 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false