tricosa-10,12-diynoic acid

• ChemBase ID: 152241
• Molecular Formular: C23H38O2
• Molecular Mass: 346.54662
• Monoisotopic Mass: 346.28718046
• SMILES: CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
• InChI: InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-10,15-22H2,1H3,(H,24,25)
• InChIKey: DIEDVCMBPCRJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricosa-10,12-diynoic acid
• IUPAC Traditional name: tricosa-10,12-diynoic acid
• Synonyms: 10,12-Tricosadiynoic acid; 10,12-二十三联炔酸; 10,12-二十三碳二炔酸

Database IDs

• CAS Number: 66990-30-5
• MDL Number: MFCD00041683
• Beilstein Number: 1880414
• PubChem SID: 24889482; 162246386
• PubChem CID: 538457

CALCULATED PROPERTIES

• Acid pKa: 4.873593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.8199635
• LogD (pH = 7.4): 6.0513945
• Log P: 8.537977
• Molar Refractivity: 108.0134 cm^3
• Polarizability: 41.422253 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 55-59°C; 56-60 °C

Safety Information

• Storage Warning: Light Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 96%
• Empirical Formula (Hill Notation): C23H38O2