7-[3-(3-hydroxyoct-1-en-1-yl)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

• ChemBase ID: 103482
• Molecular Formular: C24H40O3
• Molecular Mass: 376.5726
• Monoisotopic Mass: 376.29774514
• SMILES: CCCCCC(O)/C=C/C1CC2CC(C1C/C=C/CCCC(=O)O)C2(C)C
• Canonical SMILES: CCCCCC(/C=C/C1CC2CC(C1C/C=C/CCCC(=O)O)C2(C)C)O
• InChI: InChI=1S/C24H40O3/c1-4-5-8-11-20(25)15-14-18-16-19-17-22(24(19,2)3)21(18)12-9-6-7-10-13-23(26)27/h6,9,14-15,18-22,25H,4-5,7-8,10-13,16-17H2,1-3H3,(H,26,27)
• InChIKey: OHJIHGVLRDHSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(3-hydroxyoct-1-en-1-yl)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
• IUPAC Traditional name: 7-[3-(3-hydroxyoct-1-en-1-yl)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
• Synonyms: PINANE-THROMBOXANE A2

Database IDs

• CAS Number: 71111-01-8
• PubChem SID: 162090688
• PubChem CID: 5820376

CALCULATED PROPERTIES

• Acid pKa: 4.44069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9045916
• LogD (pH = 7.4): 3.1424503
• Log P: 5.9987564
• Molar Refractivity: 113.648 cm^3
• Polarizability: 44.126953 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -114.1 C
• Boiling Point: 78.5 C
• Flash Point: 12 C
• Auto Ignition Point: 425 C
• Vapor Pressure: 57.3 hPa at 20 C
• Vapor Density: 1.6
• Partition Coefficient: Log P(oct) = -0.32

Safety Information

• Storage Condition: -20°C
• European Hazard Symbols: Flammable (F)
• UN Number: 1170
• Hazard Class: 3
• Packing Group: II
• Australian Hazchem: 2YE
• Risk Statements: R:11
• Safety Statements: S:7-16
• EU Classification: F1
• EU Hazard Identification Number: 3A
• Emergency Response Guidebook(ERG) Number: 127

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02151894

Synthetic
Supplied as 0.275 mg/ml in ethanol
Purity: 99%