4-methylhept-2-yn-4-ol

• ChemBase ID: 112836
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CCCC(C)(O)C#CC
• Canonical SMILES: CCCC(C#CC)(O)C
• InChI: InChI=1S/C8H14O/c1-4-6-8(3,9)7-5-2/h9H,4,6H2,1-3H3
• InChIKey: ZGPJPUGCDODKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylhept-2-yn-4-ol
• IUPAC Traditional name: 4-methylhept-2-yn-4-ol
• Synonyms: 4-METHYL-2-HEPTYN-4-OL

Database IDs

• CAS Number: 4376-16-3
• PubChem SID: 162097722
• PubChem CID: 557786

CALCULATED PROPERTIES

• Acid pKa: 16.134922
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2101789
• LogD (pH = 7.4): 2.2101789
• Log P: 2.2101789
• Molar Refractivity: 39.5243 cm^3
• Polarizability: 14.989166 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226064

MP Biomedicals Rare Chemical collection