2,2,5,9-tetramethyldeca-3,4,8-trien-1-yl 2-(pyrrolidin-1-yl)acetate

• ChemBase ID: 192903
• Molecular Formular: C20H33NO2
• Molecular Mass: 319.48152
• Monoisotopic Mass: 319.2511293
• SMILES: C(=CC(COC(=O)CN1CCCC1)(C)C)=C(CCC=C(C)C)C
• Canonical SMILES: O=C(CN1CCCC1)OCC(C=C=C(CCC=C(C)C)C)(C)C
• InChI: InChI=1S/C20H33NO2/c1-17(2)9-8-10-18(3)11-12-20(4,5)16-23-19(22)15-21-13-6-7-14-21/h9,12H,6-8,10,13-16H2,1-5H3
• InChIKey: WNBOVRCECFAZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,9-tetramethyldeca-3,4,8-trien-1-yl 2-(pyrrolidin-1-yl)acetate
• IUPAC Traditional name: 2,2,5,9-tetramethyldeca-3,4,8-trien-1-yl 2-(pyrrolidin-1-yl)acetate

Database IDs

• PubChem SID: 164248813
• PubChem CID: 1784633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.13799
• LogD (pH = 7.4): 4.400301
• Log P: 4.5093617
• Molar Refractivity: 99.21 cm^3
• Polarizability: 38.115143 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds