(1R)-1-(3,4-dipropoxyphenyl)ethan-1-ol

• ChemBase ID: 280697
• Molecular Formular: C14H22O3
• Molecular Mass: 238.32268
• Monoisotopic Mass: 238.15689456
• SMILES: c1c(ccc(c1OCCC)OCCC)[C@H](O)C
• Canonical SMILES: CCCOc1cc(ccc1OCCC)[C@H](O)C
• InChI: InChI=1S/C14H22O3/c1-4-8-16-13-7-6-12(11(3)15)10-14(13)17-9-5-2/h6-7,10-11,15H,4-5,8-9H2,1-3H3/t11-/m1/s1
• InChIKey: ICMRBCZSCBRLPF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(3,4-dipropoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1R)-1-(3,4-dipropoxyphenyl)ethanol
• Synonyms: (1R)-1-(3,4-dipropoxyphenyl)ethanol

Database IDs

• MDL Number: MFCD09863742
• PubChem SID: 180666228
• PubChem CID: 25324373

CALCULATED PROPERTIES

• Acid pKa: 14.752986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0657892
• LogD (pH = 7.4): 3.0657892
• Log P: 3.0657892
• Molar Refractivity: 68.7643 cm^3
• Polarizability: 27.024874 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.187

Product Information

• Purity: 95%