9,10,12,13,15,16-hexabromooctadecanoic acid

• ChemBase ID: 110320
• Molecular Formular: C18H30Br6O2
• Molecular Mass: 757.8536
• Monoisotopic Mass: 751.7346022
• SMILES: CCC(Br)C(Br)CC(Br)C(Br)CC(Br)C(Br)CCCCCCCC(=O)O
• Canonical SMILES: CCC(C(CC(C(CC(C(CCCCCCCC(=O)O)Br)Br)Br)Br)Br)Br
• InChI: InChI=1S/C18H30Br6O2/c1-2-12(19)14(21)10-16(23)17(24)11-15(22)13(20)8-6-4-3-5-7-9-18(25)26/h12-17H,2-11H2,1H3,(H,25,26)
• InChIKey: XIVWIZLTAYDHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10,12,13,15,16-hexabromooctadecanoic acid
• IUPAC Traditional name: 9,10,12,13,15,16-hexabromooctadecanoic acid
• Synonyms: 9,10,12,13,15,16-HEXABROMOSTEARIC ACID

Database IDs

• CAS Number: 4167-08-2
• PubChem SID: 162096401
• PubChem CID: 95653

CALCULATED PROPERTIES

• Acid pKa: 4.0754004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.418549
• LogD (pH = 7.4): 5.741549
• Log P: 8.855788
• Molar Refractivity: 131.4984 cm^3
• Polarizability: 51.847378 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214529

MP Biomedicals Rare Chemical collection