cyclododeca-1,3-diene-1,2-diol

• ChemBase ID: 109559
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: OC1=C(O)C=CCCCCCCCC1
• Canonical SMILES: OC1=C(O)C=CCCCCCCCC1
• InChI: InChI=1S/C12H20O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h7,9,13-14H,1-6,8,10H2
• InChIKey: POVMGLWZPYCDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclododeca-1,3-diene-1,2-diol
• IUPAC Traditional name: cyclododeca-1,3-diene-1,2-diol
• Synonyms: CYCLODODECADIENE-1,2-DIOL

Database IDs

• CAS Number: 15786-26-2
• PubChem SID: 162096263
• PubChem CID: 23002454

CALCULATED PROPERTIES

• Acid pKa: 9.623786
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1133468
• LogD (pH = 7.4): 3.1107938
• Log P: 3.1133795
• Molar Refractivity: 61.3838 cm^3
• Polarizability: 22.86016 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211589

MP Biomedicals Rare Chemical collection