16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid

• ChemBase ID: 126363
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=C\C=C\C=C\C=C\C(=O)O)/C=C/C=C/C=C/C=O
• Canonical SMILES: O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O
• InChI: InChI=1S/C16H16O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H,(H,18,19)
• InChIKey: GIIWFUDWDOUFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid
• IUPAC Systematic name: (2E,4E,6E,8E,10E,12E,14E)-16-Oxo-2,4,6,8,10,12,14-hexadecaheptaenoic acid
• IUPAC Traditional name: 16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid
• Synonyms: Calostomal

Database IDs

• CAS Number: 935858-29-0
• PubChem SID: 162220697
• PubChem CID: 71308171
• Chemspider ID: 28283879
• Wikipedia Title: Calostomal

CALCULATED PROPERTIES

• Acid pKa: 4.884221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2543135
• LogD (pH = 7.4): 0.4868283
• Log P: 2.9637635
• Molar Refractivity: 85.5932 cm^3
• Polarizability: 29.09865 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true