docosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase ID: 157593
• Molecular Formular: C31H52O4
• Molecular Mass: 488.74218
• Monoisotopic Mass: 488.38656014
• SMILES: CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C31H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-31(34)25-23-28-22-24-29(32)30(33)27-28/h22-25,27,32-33H,2-21,26H2,1H3
• InChIKey: GUWHMEMJBCLEBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate; docosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: docosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate; docosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• Synonyms: Caffeic acid docosyl ester; Docosyl caffeate

Database IDs

• CAS Number: 28593-92-2; 50432-89-8
• MDL Number: MFCD18783095
• PubChem SID: 162251730
• PubChem CID: 5316952

CALCULATED PROPERTIES

• Acid pKa: 9.208644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 11.234234
• LogD (pH = 7.4): 11.227667
• Log P: 11.234318
• Molar Refractivity: 148.4824 cm^3
• Polarizability: 58.19587 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C31H52O4