docosyl tetradecanoate

• ChemBase ID: 131478
• Molecular Formular: C36H72O2
• Molecular Mass: 536.95568
• Monoisotopic Mass: 536.55323154
• SMILES: CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-14-12-10-8-6-4-2/h3-35H2,1-2H3
• InChIKey: ZZEXXQGRXIUMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosyl tetradecanoate
• IUPAC Traditional name: docosyl tetradecanoate
• Synonyms: Myristic acid behenyl ester; Behenyl myristate

Database IDs

• CAS Number: 42232-05-3
• MDL Number: MFCD00056279
• PubChem SID: 162225756
• PubChem CID: 45934025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.839475
• LogD (pH = 7.4): 14.839475
• Log P: 14.839475
• Molar Refractivity: 169.3423 cm^3
• Polarizability: 67.89258 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter