methyl 3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoate

• ChemBase ID: 129023
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: O=C(OC)/C=C/c1ccc(O)c(c1)CC=C(C)C
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)CC=C(C)C)O
• InChI: InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3
• InChIKey: LZEOAWXRNGQEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoate
• Synonyms: Plicatin B

Database IDs

• CAS Number: 72704-01-9
• PubChem SID: 162223324
• PubChem CID: 6438704
• CHEMBL: 451699
• Chemspider ID: 4943161
• Wikipedia Title: Plicatin_B

CALCULATED PROPERTIES

• Acid pKa: 9.20042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9402292
• LogD (pH = 7.4): 3.9335346
• Log P: 3.9403152
• Molar Refractivity: 74.0527 cm^3
• Polarizability: 27.856676 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true