methyl 2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-methylpropanoate

• ChemBase ID: 170307
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: OCCC#Cc1ccc(cc1)C(C(=O)OC)(C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)C(C(=O)OC)(C)C
• InChI: InChI=1S/C15H18O3/c1-15(2,14(17)18-3)13-9-7-12(8-10-13)6-4-5-11-16/h7-10,16H,5,11H2,1-3H3
• InChIKey: QZGRXTVHAIGNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-methylpropanoate
• IUPAC Traditional name: methyl 2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-methylpropanoate
• Synonyms: 4-(4-Hydroxy-1-butynl)-α,α-dimethylbenzeneacetic Acid Methyl Ester

Database IDs

• CAS Number: 154825-93-1
• PubChem SID: 164226217
• PubChem CID: 3367707

CALCULATED PROPERTIES

• Acid pKa: 15.596412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8510442
• LogD (pH = 7.4): 2.8510442
• Log P: 2.8510442
• Molar Refractivity: 68.413 cm^3
• Polarizability: 27.172583 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; n-Hexane
• Apperance: Brown Oil