3,6-dimethylhept-6-en-4-yn-3-ol

• ChemBase ID: 112837
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: CCC(C)(O)C#CC(=C)C
• Canonical SMILES: CCC(C#CC(=C)C)(O)C
• InChI: InChI=1S/C9H14O/c1-5-9(4,10)7-6-8(2)3/h10H,2,5H2,1,3-4H3
• InChIKey: VSSPEZDVPCUEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethylhept-6-en-4-yn-3-ol
• IUPAC Traditional name: 3,6-dimethylhept-6-en-4-yn-3-ol
• Synonyms: 3,6-DIMETHYL-6-HEPTEN-4-YN-3-OL

Database IDs

• CAS Number: 3601-67-0
• PubChem SID: 162098314
• PubChem CID: 15254596

CALCULATED PROPERTIES

• Log P: 2.149552
• Molar Refractivity: 43.8504 cm^3
• Polarizability: 16.597187 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.603515
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.149552
• LogD (pH = 7.4): 2.149552

DETAILS

MP Biomedicals - 05226072

MP Biomedicals Rare Chemical collection