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

C18H27N3O9 — CID 11453151

IUPACethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCOC(=O)CCn1c(=O)n(CCC(=O)OCC)c(=O)n(CCC(=O)OCC)c1=O
InChIInChI=1S/C18H27N3O9/c1-4-28-13(22)7-10-19-16(25)20(11-8-14(23)29-5-2)18(27)21(17(19)26)12-9-15(24)30-6-3/h4-12H2,1-3H3
InChIKeyHCSSHKHYVGVURK-UHFFFAOYSA-N
MW429.43 g/mol
LogP-0.97
Rot. Bonds12

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

ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 11453151) has the molecular formula C18H27N3O9 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID11453151
Molecular FormulaC18H27N3O9
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Nameethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCOC(=O)CCn1c(=O)n(CCC(=O)OCC)c(=O)n(CCC(=O)OCC)c1=O
InChIInChI=1S/C18H27N3O9/c1-4-28-13(22)7-10-19-16(25)20(11-8-14(23)29-5-2)18(27)21(17(19)26)12-9-15(24)30-6-3/h4-12H2,1-3H3
InChIKeyHCSSHKHYVGVURK-UHFFFAOYSA-N
XLogP-0.97
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 11211383
1,3,5-Tris[2-(ethoxycarbonyl)ethyl]hexahydro-1,3,5triazine
CID 12633654
Butyl 3-[3,5-bis(3-butoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 12663516
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[2-[N-(3-methoxy-3-oxopropyl)-N-methylamino]ethyl]-
CID 582487
Ethyl 4-[3,5-bis(4-ethoxy-4-oxobutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoate
CID 11328911
3-[3-(2-Carboxyethyl)-5-(3-hydroperoxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 53717718
2-Sulfanylethyl 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(2-sulfanylethoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
CID 57734206
1-Propoxyethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(1-propoxyethoxy)propyl]-5-[2-(1-propoxyethoxymethoxy)ethyl]-1,3,5-triazinan-1-yl]propanoate
CID 57847743
1,3,5-Triazine-1,3(2H,4H)-dipropanoic acid, dihydro-2,4,6-trioxo-, 1,3-dibutyl ester
CID 58133244
Methyl 3-[3-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diaza-5-azanidacyclohex-1-yl]propanoate;yttrium
CID 58463166
Methyl 3-[3-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 58463167
Methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 58463185

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 11453151) is ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is CCOC(=O)CCn1c(=O)n(CCC(=O)OCC)c(=O)n(CCC(=O)OCC)c1=O.
What is the InChIKey of ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is HCSSHKHYVGVURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O9/c1-4-28-13(22)7-10-19-16(25)20(11-8-14(23)29-5-2)18(27)21(17(19)26)12-9-15(24)30-6-3/h4-12H2,1-3H3.
What are the key properties of ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 429.43 g/mol, XLogP of -0.97, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-bis(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 11453151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).