6-oxoundecanedioic acid

• ChemBase ID: 106969
• Molecular Formular: C11H18O5
• Molecular Mass: 230.25762
• Monoisotopic Mass: 230.11542368
• SMILES: OC(=O)CCCCC(=O)CCCCC(=O)O
• Canonical SMILES: O=C(CCCCC(=O)O)CCCCC(=O)O
• InChI: InChI=1S/C11H18O5/c12-9(5-1-3-7-10(13)14)6-2-4-8-11(15)16/h1-8H2,(H,13,14)(H,15,16)
• InChIKey: YZHMDWJIJMFCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxoundecanedioic acid
• IUPAC Traditional name: 6-oxoundecanedioic acid
• Synonyms: 6-KETOUNDECANE-1,11-DIOIC ACID

Database IDs

• PubChem SID: 162105978
• PubChem CID: 10633211

CALCULATED PROPERTIES

• Acid pKa: 4.2494173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.455001
• LogD (pH = 7.4): -4.001221
• Log P: 1.53428
• Molar Refractivity: 56.3854 cm^3
• Polarizability: 22.204119 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202086

MP Biomedicals Rare Chemical collection