5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-1-yn-3-ol

• ChemBase ID: 119619
• Molecular Formular: C16H22O2
• Molecular Mass: 246.34468
• Monoisotopic Mass: 246.16197994
• SMILES: c1(c(c(cc(c1C)OC)C)CCC(C#C)(O)C)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CCC(C#C)(O)C
• InChI: InChI=1S/C16H22O2/c1-7-16(5,17)9-8-14-11(2)10-15(18-6)13(4)12(14)3/h1,10,17H,8-9H2,2-6H3
• InChIKey: JXCJQKKRVOZZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-1-yn-3-ol
• IUPAC Traditional name: 5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-1-yn-3-ol
• Synonyms: 5-(4-methoxy-2,3,6-trimethylphenyl)-3-methylpent-1-yn-3-ol

Database IDs

• PubChem SID: 162107990
• PubChem CID: 2835353

CALCULATED PROPERTIES

• Acid pKa: 13.568398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8901455
• LogD (pH = 7.4): 3.8901453
• Log P: 3.8901455
• Molar Refractivity: 75.7053 cm^3
• Polarizability: 28.638361 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds