undecan-4-ol

• ChemBase ID: 112256
• Molecular Formular: C11H24O
• Molecular Mass: 172.30766
• Monoisotopic Mass: 172.18271539
• SMILES: CCCCCCCC(O)CCC
• Canonical SMILES: CCCCCCCC(CCC)O
• InChI: InChI=1S/C11H24O/c1-3-5-6-7-8-10-11(12)9-4-2/h11-12H,3-10H2,1-2H3
• InChIKey: FNORHVDKJWGANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecan-4-ol
• IUPAC Traditional name: undecan-4-ol
• Synonyms: UNDECANOL-4

Database IDs

• CAS Number: 4272-06-4
• PubChem SID: 162097226
• PubChem CID: 98971

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 18.516277
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9672627
• LogD (pH = 7.4): 3.9672627
• Log P: 3.9672627
• Molar Refractivity: 54.0827 cm^3
• Polarizability: 21.629404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8

DETAILS

MP Biomedicals - 05223173

MP Biomedicals Rare Chemical collection