6-(2,5-dimethyl-1H-pyrrol-1-yl)hexan-1-ol

• ChemBase ID: 83911
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: n1(c(ccc1C)C)CCCCCCO
• Canonical SMILES: OCCCCCCn1c(C)ccc1C
• InChI: InChI=1S/C12H21NO/c1-11-7-8-12(2)13(11)9-5-3-4-6-10-14/h7-8,14H,3-6,9-10H2,1-2H3
• InChIKey: WUWDKNYFFHTZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethyl-1H-pyrrol-1-yl)hexan-1-ol
• IUPAC Traditional name: 6-(2,5-dimethylpyrrol-1-yl)hexan-1-ol
• Synonyms: 6-(2,5-dimethyl-1H-pyrrol-1-yl)hexan-1-ol

Database IDs

• MDL Number: MFCD01314065
• PubChem SID: 162071027
• PubChem CID: 2781104

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4522862
• LogD (pH = 7.4): 2.4522865
• Log P: 2.4522865
• Molar Refractivity: 61.0172 cm^3
• Polarizability: 23.155462 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true