ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate

C21H33N3O9 — CID 11328911

IUPACethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)n(CCCC(=O)OCC)c(=O)n(CCCC(=O)OCC)c1=O
InChIInChI=1S/C21H33N3O9/c1-4-31-16(25)10-7-13-22-19(28)23(14-8-11-17(26)32-5-2)21(30)24(20(22)29)15-9-12-18(27)33-6-3/h4-15H2,1-3H3
InChIKeyJDHHAUKGZXQAJM-UHFFFAOYSA-N
MW471.51 g/mol
LogP0.20
Rot. Bonds15

About ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate

ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate (PubChem CID 11328911) has the molecular formula C21H33N3O9 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate
PubChem CID11328911
Molecular FormulaC21H33N3O9
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC Nameethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)n(CCCC(=O)OCC)c(=O)n(CCCC(=O)OCC)c1=O
InChIInChI=1S/C21H33N3O9/c1-4-31-16(25)10-7-13-22-19(28)23(14-8-11-17(26)32-5-2)21(30)24(20(22)29)15-9-12-18(27)33-6-3/h4-15H2,1-3H3
InChIKeyJDHHAUKGZXQAJM-UHFFFAOYSA-N
XLogP0.20
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 50.20
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 ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate?
The IUPAC name of ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate (CID 11328911) is ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate is CCOC(=O)CCCn1c(=O)n(CCCC(=O)OCC)c(=O)n(CCCC(=O)OCC)c1=O.
What is the InChIKey of ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate?
The InChIKey is JDHHAUKGZXQAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O9/c1-4-31-16(25)10-7-13-22-19(28)23(14-8-11-17(26)32-5-2)21(30)24(20(22)29)15-9-12-18(27)33-6-3/h4-15H2,1-3H3.
What are the key properties of ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate?
ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate has a molecular weight of 471.51 g/mol, XLogP of 0.20, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate is sourced from PubChem (CID 11328911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).