(3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde

• ChemBase ID: 4566
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: O=CCCC/C=C(\CC/C=C(\CCC=O)/C=O)/C=O
• Canonical SMILES: O=CCCC/C=C(\CC/C=C(\CCC=O)/C=O)/C=O
• InChI: InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2/b14-6+,15-8+
• InChIKey: WRPMDTWVLJJHMV-KHOBFWCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde
• IUPAC Traditional name: (3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde
• Synonyms: UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE

Database IDs

• PubChem SID: 99443383; 160967998
• PubChem CID: 46937035

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.247104
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1144345
• LogD (pH = 7.4): 1.1144344
• Log P: 1.1144345
• Molar Refractivity: 75.476 cm^3
• Polarizability: 28.174757 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.1
• LOG S: -4.2
• Solubility (Water): 1.66e-02 g/l

DETAILS

DrugBank - DB06912

Drug information: experimental