2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate

C24H38N2O9 — CID 59456725

About 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate

2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate (PubChem CID 59456725) has the molecular formula C24H38N2O9 and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate
• PubChem CID: 59456725
• Molecular Formula: C24H38N2O9
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.26
• IUPAC Name: 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate
• SMILES: CCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)CN1C(=O)N(C)C(=O)C(CC)(CC)C1=O
• InChI: InChI=1S/C24H38N2O9/c1-5-15(27)13-34-19(29)17-10-8-9-11-18(17)20(30)35-14-16(28)12-26-22(32)24(6-2,7-3)21(31)25(4)23(26)33/h15-18,27-28H,5-14H2,1-4H3
• InChIKey: ZBTIEHWNCYUCNV-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 150.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate?

The IUPAC name of 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate (CID 59456725) is 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate?

The canonical SMILES for 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate is CCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)CN1C(=O)N(C)C(=O)C(CC)(CC)C1=O.

What is the InChIKey of 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate?

The InChIKey is ZBTIEHWNCYUCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O9/c1-5-15(27)13-34-19(29)17-10-8-9-11-18(17)20(30)35-14-16(28)12-26-22(32)24(6-2,7-3)21(31)25(4)23(26)33/h15-18,27-28H,5-14H2,1-4H3.

What are the key properties of 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate?

2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 498.57 g/mol, XLogP of 1.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[3-(5,5-diethyl-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-hydroxypropyl] 1-O-(2-hydroxybutyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 59456725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).