2,7-dimethyloctane-2,7-diol

• ChemBase ID: 107998
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: CC(C)(O)CCCCC(C)(C)O
• Canonical SMILES: CC(CCCCC(O)(C)C)(O)C
• InChI: InChI=1S/C10H22O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,5-8H2,1-4H3
• InChIKey: LZMSJLJRUYKOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyloctane-2,7-diol
• IUPAC Traditional name: 2,7-dimethyloctane-2,7-diol
• Synonyms: 2,7-DIMETHYL-2,7-OCTANEDIOL

Database IDs

• CAS Number: 19781-07-8
• PubChem SID: 162095110
• PubChem CID: 140597

CALCULATED PROPERTIES

• Acid pKa: 18.530773
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6520839
• LogD (pH = 7.4): 1.652084
• Log P: 1.652084
• Molar Refractivity: 51.3796 cm^3
• Polarizability: 20.385025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205721

MP Biomedicals Rare Chemical collection