3,8-dimethyldeca-4,6-diyne-3,8-diol

• ChemBase ID: 109573
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: CCC(C)(O)C#CC#CC(C)(O)CC
• Canonical SMILES: CCC(C#CC#CC(CC)(O)C)(O)C
• InChI: InChI=1S/C12H18O2/c1-5-11(3,13)9-7-8-10-12(4,14)6-2/h13-14H,5-6H2,1-4H3
• InChIKey: GLWDRGVPXZBLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dimethyldeca-4,6-diyne-3,8-diol
• IUPAC Traditional name: 3,8-dimethyldeca-4,6-diyne-3,8-diol
• Synonyms: 3,8-DIMETHYL-4,6-DECADIYNE-3,8-DIOL

Database IDs

• CAS Number: 6626-33-1
• PubChem SID: 162095307
• PubChem CID: 138787

CALCULATED PROPERTIES

• Acid pKa: 14.5345955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1783571
• LogD (pH = 7.4): 2.1783571
• Log P: 2.1783571
• Molar Refractivity: 58.8424 cm^3
• Polarizability: 21.873728 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211635

MP Biomedicals Rare Chemical collection