5-methyl-2-(propan-2-yl)hex-2-en-1-ol

• ChemBase ID: 107948
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CC(C)C/C=C(/CO)\C(C)C
• Canonical SMILES: OC/C(=C/CC(C)C)/C(C)C
• InChI: InChI=1S/C10H20O/c1-8(2)5-6-10(7-11)9(3)4/h6,8-9,11H,5,7H2,1-4H3
• InChIKey: VUGJPGPMYGKRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)hex-2-en-1-ol
• IUPAC Traditional name: 2-isopropyl-5-methylhex-2-en-1-ol
• Synonyms: ISODIHYDROLAVANDULOL

Database IDs

• CAS Number: 40853-53-0
• EC Number: 255-111-9
• PubChem SID: 162095496
• PubChem CID: 6434275

CALCULATED PROPERTIES

• Acid pKa: 17.207937
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7504132
• LogD (pH = 7.4): 2.7504132
• Log P: 2.7504132
• Molar Refractivity: 50.2797 cm^3
• Polarizability: 19.548393 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205568

MP Biomedicals Rare Chemical collection