2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate

C24H39N3O9 — CID 59273290

IUPAC2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)C)c(=O)n(CCOC(=O)CC(C)C)c1=O
InChIInChI=1S/C24H39N3O9/c1-16(2)13-19(28)34-10-7-25-22(31)26(8-11-35-20(29)14-17(3)4)24(33)27(23(25)32)9-12-36-21(30)15-18(5)6/h16-18H,7-15H2,1-6H3
InChIKeyUNDLYWLYAZIXGV-UHFFFAOYSA-N
MW513.59 g/mol
LogP0.94
Rot. Bonds15

About 2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate

2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate (PubChem CID 59273290) has the molecular formula C24H39N3O9 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate.

Molecular Properties

Compound Name2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate
PubChem CID59273290
Molecular FormulaC24H39N3O9
Molecular Weight513.59 g/mol
Exact Mass513.27
IUPAC Name2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)C)c(=O)n(CCOC(=O)CC(C)C)c1=O
InChIInChI=1S/C24H39N3O9/c1-16(2)13-19(28)34-10-7-25-22(31)26(8-11-35-20(29)14-17(3)4)24(33)27(23(25)32)9-12-36-21(30)15-18(5)6/h16-18H,7-15H2,1-6H3
InChIKeyUNDLYWLYAZIXGV-UHFFFAOYSA-N
XLogP0.94
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate?
The IUPAC name of 2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate (CID 59273290) is 2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate.
What is the SMILES notation for 2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate?
The canonical SMILES for 2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate is CC(C)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)C)c(=O)n(CCOC(=O)CC(C)C)c1=O.
What is the InChIKey of 2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate?
The InChIKey is UNDLYWLYAZIXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O9/c1-16(2)13-19(28)34-10-7-25-22(31)26(8-11-35-20(29)14-17(3)4)24(33)27(23(25)32)9-12-36-21(30)15-18(5)6/h16-18H,7-15H2,1-6H3.
What are the key properties of 2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate?
2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate has a molecular weight of 513.59 g/mol, XLogP of 0.94, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate is sourced from PubChem (CID 59273290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).