methyl 2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-(2H3)methyl(2H3)propanoate

• ChemBase ID: 170308
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: c1c(ccc(c1)C(C(=O)OC)(C)C)C#CCCO
• 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-(^2H₃)methyl(^2H₃)propanoate
• IUPAC Traditional name: methyl 2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2-(^2H₃)methyl(^2H₃)propanoate
• Synonyms: 4-(4-Hydroxy-1-butynl)-α,α-di-(methyl-D3)-benzeneacetic Acid Methyl Ester

Database IDs

• CAS Number: 1020719-49-6
• PubChem SID: 164226218
• PubChem CID: 45039418

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: 27.172993 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: Yellow-Greenish Oil

Safety Information

• Storage Warning: May be Light and Temperature Sensitive