tetradec-13-en-1,3-diyne-6,7-diol

• ChemBase ID: 306237
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: C#CC#CCC(C(CCCCCC=C)O)O
• Canonical SMILES: C=CCCCCCC(C(CC#CC#C)O)O
• InChI: InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2
• InChIKey: WOVGAQBKTGZPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradec-13-en-1,3-diyne-6,7-diol
• IUPAC Traditional name: tetradec-13-en-1,3-diyne-6,7-diol
• Synonyms: Panaxyne

Database IDs

• CAS Number: 122855-49-6

CALCULATED PROPERTIES

• Acid pKa: 13.663864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.699629
• LogD (pH = 7.4): 2.6996288
• Log P: 2.699629
• Molar Refractivity: 67.1143 cm^3
• Polarizability: 25.318453 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder