3,7-dimethyl-4-(2-methylpropyl)octa-1,6-dien-3-ol

• ChemBase ID: 112625
• Molecular Formular: C14H26O
• Molecular Mass: 210.35564
• Monoisotopic Mass: 210.19836545
• SMILES: CC(C)CC(CC=C(C)C)C(C)(O)C=C
• Canonical SMILES: C=CC(C(CC(C)C)CC=C(C)C)(O)C
• InChI: InChI=1S/C14H26O/c1-7-14(6,15)13(10-12(4)5)9-8-11(2)3/h7-8,12-13,15H,1,9-10H2,2-6H3
• InChIKey: MPNATCQFXQLKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-4-(2-methylpropyl)octa-1,6-dien-3-ol
• IUPAC Traditional name: 3,7-dimethyl-4-(2-methylpropyl)octa-1,6-dien-3-ol
• Synonyms: ISOBUTYL LINALOOL

Database IDs

• PubChem SID: 162106734
• PubChem CID: 23451423

CALCULATED PROPERTIES

• Acid pKa: 19.178043
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1886215
• LogD (pH = 7.4): 4.1886215
• Log P: 4.1886215
• Molar Refractivity: 68.4288 cm^3
• Polarizability: 26.701708 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225020

MP Biomedicals Rare Chemical collection