4-methyltridecan-4-ol

• ChemBase ID: 112689
• Molecular Formular: C14H30O
• Molecular Mass: 214.3874
• Monoisotopic Mass: 214.22966558
• SMILES: CCCCCCCCCC(C)(O)CCC
• Canonical SMILES: CCCCCCCCCC(CCC)(O)C
• InChI: InChI=1S/C14H30O/c1-4-6-7-8-9-10-11-13-14(3,15)12-5-2/h15H,4-13H2,1-3H3
• InChIKey: FOSFLDAPDNOWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyltridecan-4-ol
• IUPAC Traditional name: 4-methyltridecan-4-ol
• Synonyms: 4-METHYL TRIDECANOL-4

Database IDs

• PubChem SID: 162106851
• PubChem CID: 13109032

CALCULATED PROPERTIES

• Acid pKa: 19.34722
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1369767
• LogD (pH = 7.4): 5.1369767
• Log P: 5.1369767
• Molar Refractivity: 67.9229 cm^3
• Polarizability: 27.168322 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05225295

MP Biomedicals Rare Chemical collection