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

C21H33N3O9 — CID 118343398

IUPAC2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate
SMILESCCCC(=O)OCCn1c(=O)n(CCOC(=O)CCC)c(=O)n(CCOC(=O)CCC)c1=O
InChIInChI=1S/C21H33N3O9/c1-4-7-16(25)31-13-10-22-19(28)23(11-14-32-17(26)8-5-2)21(30)24(20(22)29)12-15-33-18(27)9-6-3/h4-15H2,1-3H3
InChIKeyDJMWSSYNJWQKPD-UHFFFAOYSA-N
MW471.51 g/mol
LogP0.20
Rot. Bonds15

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

2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate (PubChem CID 118343398) has the molecular formula C21H33N3O9 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate.

Molecular Properties

Compound Name2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate
PubChem CID118343398
Molecular FormulaC21H33N3O9
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC Name2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate
SMILESCCCC(=O)OCCn1c(=O)n(CCOC(=O)CCC)c(=O)n(CCOC(=O)CCC)c1=O
InChIInChI=1S/C21H33N3O9/c1-4-7-16(25)31-13-10-22-19(28)23(11-14-32-17(26)8-5-2)21(30)24(20(22)29)12-15-33-18(27)9-6-3/h4-15H2,1-3H3
InChIKeyDJMWSSYNJWQKPD-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'}

Analyze 2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate with MolForge

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Related Compounds

1,1',1''-((2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl) tris(3-oxobutanoate)
CID 17771146
(2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tri(ethane-2,1-diyl) triacetate
CID 21535324
Butanoic acid, 3-mercapto-, 1,1a(2),1a(2)a(2)-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl] ester
CID 57552342
Ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 14956737
Butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 12663516
Ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate
CID 11328911
2-[3,5-Bis[2-(3-methylbutanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methylbutanoate
CID 59273290
[3-[3,5-Bis[2,3-di(propanoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
CID 59356198
2-[2,4,6-Trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
CID 59503035
2-[3,5-Bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-methylbutanoate
CID 59503044
4-O-[2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl] 1-O-propyl butanedioate
CID 89759333
2-[2,4,6-Trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate
CID 90206079

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate?
The IUPAC name of 2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate (CID 118343398) is 2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate.
What is the SMILES notation for 2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate?
The canonical SMILES for 2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate is CCCC(=O)OCCn1c(=O)n(CCOC(=O)CCC)c(=O)n(CCOC(=O)CCC)c1=O.
What is the InChIKey of 2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate?
The InChIKey is DJMWSSYNJWQKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O9/c1-4-7-16(25)31-13-10-22-19(28)23(11-14-32-17(26)8-5-2)21(30)24(20(22)29)12-15-33-18(27)9-6-3/h4-15H2,1-3H3.
What are the key properties of 2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate?
2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 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 2-[3,5-bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate is sourced from PubChem (CID 118343398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).