6-pentylundecan-6-ol

• ChemBase ID: 111398
• Molecular Formular: C16H34O
• Molecular Mass: 242.44056
• Monoisotopic Mass: 242.26096571
• SMILES: CCCCCC(O)(CCCCC)CCCCC
• Canonical SMILES: CCCCCC(CCCCC)(CCCCC)O
• InChI: InChI=1S/C16H34O/c1-4-7-10-13-16(17,14-11-8-5-2)15-12-9-6-3/h17H,4-15H2,1-3H3
• InChIKey: CMJCZYGIOHQGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-pentylundecan-6-ol
• IUPAC Traditional name: 6-pentylundecan-6-ol
• Synonyms: TRI-n-AMYL CARBINOL

Database IDs

• CAS Number: 5331-63-5
• PubChem SID: 162096852
• PubChem CID: 220066

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.1040673
• LogD (pH = 7.4): 6.104068
• Log P: 6.104068
• Molar Refractivity: 77.0479 cm^3
• Polarizability: 30.861359 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219012

MP Biomedicals Rare Chemical collection