1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carbonitrile

• ChemBase ID: 183420
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C1(c2cc(c(cc2)OC)OC)(C#N)CCC(CC1)O
• Canonical SMILES: N#CC1(CCC(CC1)O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C15H19NO3/c1-18-13-4-3-11(9-14(13)19-2)15(10-16)7-5-12(17)6-8-15/h3-4,9,12,17H,5-8H2,1-2H3
• InChIKey: DKCJHUGCAQYREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carbonitrile

Database IDs

• PubChem SID: 164239330
• PubChem CID: 749855

CALCULATED PROPERTIES

• Acid pKa: 15.255436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9358625
• LogD (pH = 7.4): 1.9358625
• Log P: 1.9358625
• Molar Refractivity: 72.0171 cm^3
• Polarizability: 27.989632 Å^3
• Polar Surface Area: 62.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds