3-[2-(4-hydroxyphenyl)ethyl]phenol

• ChemBase ID: 128131
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: c1cc(cc(c1)O)CCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCc1cccc(c1)O
• InChI: InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2
• InChIKey: ILEYXPCRQKRNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-hydroxyphenyl)ethyl]phenol
• IUPAC Traditional name: 3-[2-(4-hydroxyphenyl)ethyl]phenol
• Synonyms: Lunularin

Database IDs

• CAS Number: 37116-80-6
• PubChem SID: 162222445
• PubChem CID: 181511
• Wikipedia Title: Lunularin

CALCULATED PROPERTIES

• Acid pKa: 9.881329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9024599
• LogD (pH = 7.4): 3.9010534
• Log P: 3.902478
• Molar Refractivity: 64.358 cm^3
• Polarizability: 24.669283 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true