7-ethyl-2-methylnonan-4-ol

• ChemBase ID: 107385
• Molecular Formular: C12H26O
• Molecular Mass: 186.33424
• Monoisotopic Mass: 186.19836545
• SMILES: CCC(CC)CCC(O)CC(C)C
• Canonical SMILES: CCC(CCC(CC(C)C)O)CC
• InChI: InChI=1S/C12H26O/c1-5-11(6-2)7-8-12(13)9-10(3)4/h10-13H,5-9H2,1-4H3
• InChIKey: BSQKDZOIFSQWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-2-methylnonan-4-ol
• IUPAC Traditional name: 7-ethyl-2-methylnonan-4-ol
• Synonyms: 2-METHYL-7-ETHYL-4-NONANOL

Database IDs

• PubChem SID: 162106080
• PubChem CID: 44135622

CALCULATED PROPERTIES

• Acid pKa: 18.795332
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.096732
• LogD (pH = 7.4): 4.096732
• Log P: 4.096732
• Molar Refractivity: 58.5789 cm^3
• Polarizability: 23.4756 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203503

MP Biomedicals Rare Chemical collection