6,10-dimethylundec-9-en-4-yne-3,6-diol

• ChemBase ID: 118968
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: C(#CC(O)CC)C(O)(CCC=C(C)C)C
• Canonical SMILES: CCC(C#CC(CCC=C(C)C)(O)C)O
• InChI: InChI=1S/C13H22O2/c1-5-12(14)8-10-13(4,15)9-6-7-11(2)3/h7,12,14-15H,5-6,9H2,1-4H3
• InChIKey: MFUMAMONCVKBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10-dimethylundec-9-en-4-yne-3,6-diol
• IUPAC Traditional name: 6,10-dimethylundec-9-en-4-yne-3,6-diol
• Synonyms: 6,10-dimethylundec-9-en-4-yne-3,6-diol

Database IDs

• PubChem SID: 162107220
• PubChem CID: 2832771

CALCULATED PROPERTIES

• Acid pKa: 13.231306
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.639082
• LogD (pH = 7.4): 2.6390815
• Log P: 2.639082
• Molar Refractivity: 64.8424 cm^3
• Polarizability: 24.575048 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true