[4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate

C20H29N3O8 — CID 57158422

IUPAC[4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)CC(CC(C)OC(=O)C=C)C(Cn1c(=O)[nH]c(=O)[nH]c1=O)OCC
InChIInChI=1S/C20H29N3O8/c1-6-16(24)30-12(4)9-14(10-13(5)31-17(25)7-2)15(29-8-3)11-23-19(27)21-18(26)22-20(23)28/h6-7,12-15H,1-2,8-11H2,3-5H3,(H2,21,22,26,27,28)
InChIKeyUVCCJAYVKSQUDT-UHFFFAOYSA-N
MW439.47 g/mol
LogP0.26
Rot. Bonds13

About [4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate

[4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate (PubChem CID 57158422) has the molecular formula C20H29N3O8 and a molecular weight of 439.47 g/mol. Its IUPAC name is [4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate
PubChem CID57158422
Molecular FormulaC20H29N3O8
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Name[4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)CC(CC(C)OC(=O)C=C)C(Cn1c(=O)[nH]c(=O)[nH]c1=O)OCC
InChIInChI=1S/C20H29N3O8/c1-6-16(24)30-12(4)9-14(10-13(5)31-17(25)7-2)15(29-8-3)11-23-19(27)21-18(26)22-20(23)28/h6-7,12-15H,1-2,8-11H2,3-5H3,(H2,21,22,26,27,28)
InChIKeyUVCCJAYVKSQUDT-UHFFFAOYSA-N
XLogP0.26
TPSA149.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate?
The IUPAC name of [4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate (CID 57158422) is [4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate.
What is the SMILES notation for [4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate?
The canonical SMILES for [4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate is C=CC(=O)OC(C)CC(CC(C)OC(=O)C=C)C(Cn1c(=O)[nH]c(=O)[nH]c1=O)OCC.
What is the InChIKey of [4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate?
The InChIKey is UVCCJAYVKSQUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O8/c1-6-16(24)30-12(4)9-14(10-13(5)31-17(25)7-2)15(29-8-3)11-23-19(27)21-18(26)22-20(23)28/h6-7,12-15H,1-2,8-11H2,3-5H3,(H2,21,22,26,27,28).
What are the key properties of [4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate?
[4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate has a molecular weight of 439.47 g/mol, XLogP of 0.26, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-ethoxy-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]-6-prop-2-enoyloxyheptan-2-yl] prop-2-enoate is sourced from PubChem (CID 57158422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).