1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate

C21H27N3O9 — CID 140568539

IUPAC1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate
SMILESC=CCC(=O)OC(C)n1c(=O)n(C(C)OC(=O)CC=C)c(=O)n(C(C)OC(=O)CC=C)c1=O
InChIInChI=1S/C21H27N3O9/c1-7-10-16(25)31-13(4)22-19(28)23(14(5)32-17(26)11-8-2)21(30)24(20(22)29)15(6)33-18(27)12-9-3/h7-9,13-15H,1-3,10-12H2,4-6H3
InChIKeyDVKAOVYGLHJEFZ-UHFFFAOYSA-N
MW465.46 g/mol
LogP1.09
Rot. Bonds12

About 1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate

1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate (PubChem CID 140568539) has the molecular formula C21H27N3O9 and a molecular weight of 465.46 g/mol. Its IUPAC name is 1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate.

Molecular Properties

Compound Name1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate
PubChem CID140568539
Molecular FormulaC21H27N3O9
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate
SMILESC=CCC(=O)OC(C)n1c(=O)n(C(C)OC(=O)CC=C)c(=O)n(C(C)OC(=O)CC=C)c1=O
InChIInChI=1S/C21H27N3O9/c1-7-10-16(25)31-13(4)22-19(28)23(14(5)32-17(26)11-8-2)21(30)24(20(22)29)15(6)33-18(27)12-9-3/h7-9,13-15H,1-3,10-12H2,4-6H3
InChIKeyDVKAOVYGLHJEFZ-UHFFFAOYSA-N
XLogP1.09
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate?
The IUPAC name of 1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate (CID 140568539) is 1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate.
What is the SMILES notation for 1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate?
The canonical SMILES for 1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate is C=CCC(=O)OC(C)n1c(=O)n(C(C)OC(=O)CC=C)c(=O)n(C(C)OC(=O)CC=C)c1=O.
What is the InChIKey of 1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate?
The InChIKey is DVKAOVYGLHJEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O9/c1-7-10-16(25)31-13(4)22-19(28)23(14(5)32-17(26)11-8-2)21(30)24(20(22)29)15(6)33-18(27)12-9-3/h7-9,13-15H,1-3,10-12H2,4-6H3.
What are the key properties of 1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate?
1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate has a molecular weight of 465.46 g/mol, XLogP of 1.09, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate is sourced from PubChem (CID 140568539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).