1-[2-(2,6-dimethylhept-5-en-1-yl)-1,3-oxazolidin-3-yl]propan-1-one

• ChemBase ID: 185090
• Molecular Formular: C15H27NO2
• Molecular Mass: 253.38038
• Monoisotopic Mass: 253.20417911
• SMILES: N1(C(OCC1)CC(CCC=C(C)C)C)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOC1CC(CCC=C(C)C)C
• InChI: InChI=1S/C15H27NO2/c1-5-14(17)16-9-10-18-15(16)11-13(4)8-6-7-12(2)3/h7,13,15H,5-6,8-11H2,1-4H3
• InChIKey: ATXMZGBWVXCOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,6-dimethylhept-5-en-1-yl)-1,3-oxazolidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-[2-(2,6-dimethylhept-5-en-1-yl)-1,3-oxazolidin-3-yl]propan-1-one

Database IDs

• PubChem SID: 164241000
• PubChem CID: 3274450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2669082
• LogD (pH = 7.4): 3.2669082
• Log P: 3.2669082
• Molar Refractivity: 75.0335 cm^3
• Polarizability: 29.286407 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds