docosa-10,12-diynedioic acid

• ChemBase ID: 302201
• Molecular Formular: C22H34O4
• Molecular Mass: 362.50296
• Monoisotopic Mass: 362.24570957
• SMILES: C(CCCCC(=O)O)CCCC#CC#CCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H34O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h5-20H2,(H,23,24)(H,25,26)
• InChIKey: XCUAGNLOPZWTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosa-10,12-diynedioic acid
• IUPAC Traditional name: docosa-10,12-diynedioic acid
• Synonyms: 10,12-Docosadiynedioic acid; 10,12-二十二碳二炔二酸

Database IDs

• CAS Number: 28393-02-4
• MDL Number: MFCD00078306
• Beilstein Number: 1803395

CALCULATED PROPERTIES

• Acid pKa: 4.5725627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.33714
• LogD (pH = 7.4): 1.8000017
• Log P: 6.773166
• Molar Refractivity: 105.0778 cm^3
• Polarizability: 40.077003 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 95%