tert-butyl 3,6,9,12,15,18,21-heptaoxadotriacont-31-enoate

• ChemBase ID: 163435
• Molecular Formular: C29H56O9
• Molecular Mass: 548.74954
• Monoisotopic Mass: 548.39243337
• SMILES: C=CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)OC(C)(C)C
• Canonical SMILES: C=CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H56O9/c1-5-6-7-8-9-10-11-12-13-14-31-15-16-32-17-18-33-19-20-34-21-22-35-23-24-36-25-26-37-27-28(30)38-29(2,3)4/h5H,1,6-27H2,2-4H3
• InChIKey: JSUURNVGHQJQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,6,9,12,15,18,21-heptaoxadotriacont-31-enoate
• IUPAC Traditional name: tert-butyl 3,6,9,12,15,18,21-heptaoxadotriacont-31-enoate
• Synonyms: 3,6,9,12,15,18,21-Heptaoxadotriacont-31-enoic Acid 1,1-Dimethylethyl Ester; tert-Butyl-3,6,9,12,15,18,21-heptaoxadotriacont-31-enoate

Database IDs

• CAS Number: 887353-83-5
• PubChem SID: 162257570
• PubChem CID: 57355315

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.6524253
• LogD (pH = 7.4): 4.6524253
• Log P: 4.6524253
• Molar Refractivity: 150.0575 cm^3
• Polarizability: 59.542175 Å^3
• Polar Surface Area: 90.91 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Oil