propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate

C18H23N3O9 — CID 162165113

IUPACpropyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate
SMILESC=CCOC(=O)Cn1c(=O)n(CC(=O)OCC=C)c(=O)n(CC(=O)OCCC)c1=O
InChIInChI=1S/C18H23N3O9/c1-4-7-28-13(22)10-19-16(25)20(11-14(23)29-8-5-2)18(27)21(17(19)26)12-15(24)30-9-6-3/h4-5H,1-2,6-12H2,3H3
InChIKeyZNACXFTZMAFMKX-UHFFFAOYSA-N
MW425.39 g/mol
LogP-1.42
Rot. Bonds12

About propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate

propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate (PubChem CID 162165113) has the molecular formula C18H23N3O9 and a molecular weight of 425.39 g/mol. Its IUPAC name is propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate
PubChem CID162165113
Molecular FormulaC18H23N3O9
Molecular Weight425.39 g/mol
Exact Mass425.14
IUPAC Namepropyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate
SMILESC=CCOC(=O)Cn1c(=O)n(CC(=O)OCC=C)c(=O)n(CC(=O)OCCC)c1=O
InChIInChI=1S/C18H23N3O9/c1-4-7-28-13(22)10-19-16(25)20(11-14(23)29-8-5-2)18(27)21(17(19)26)12-15(24)30-9-6-3/h4-5H,1-2,6-12H2,3H3
InChIKeyZNACXFTZMAFMKX-UHFFFAOYSA-N
XLogP-1.42
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.39
LogP ≤ 5-1.42
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'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate (CID 162165113) is propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate is C=CCOC(=O)Cn1c(=O)n(CC(=O)OCC=C)c(=O)n(CC(=O)OCCC)c1=O.
What is the InChIKey of propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate?
The InChIKey is ZNACXFTZMAFMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O9/c1-4-7-28-13(22)10-19-16(25)20(11-14(23)29-8-5-2)18(27)21(17(19)26)12-15(24)30-9-6-3/h4-5H,1-2,6-12H2,3H3.
What are the key properties of propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate?
propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate has a molecular weight of 425.39 g/mol, XLogP of -1.42, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2,4,6-trioxo-3,5-bis(2-oxo-2-prop-2-enoxyethyl)-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 162165113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).