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

C21H25N3O11 — CID 145340040

IUPAC2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCCC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O
InChIInChI=1S/C21H25N3O11/c1-4-15(25)32-11-7-18(28)35-14-10-24-20(30)22(8-12-33-16(26)5-2)19(29)23(21(24)31)9-13-34-17(27)6-3/h4-6H,1-3,7-14H2
InChIKeyUAFSLSGYWRKMMX-UHFFFAOYSA-N
MW495.44 g/mol
LogP-1.71
Rot. Bonds15

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

2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate (PubChem CID 145340040) has the molecular formula C21H25N3O11 and a molecular weight of 495.44 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate
PubChem CID145340040
Molecular FormulaC21H25N3O11
Molecular Weight495.44 g/mol
Exact Mass495.15
IUPAC Name2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCCC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O
InChIInChI=1S/C21H25N3O11/c1-4-15(25)32-11-7-18(28)35-14-10-24-20(30)22(8-12-33-16(26)5-2)19(29)23(21(24)31)9-13-34-17(27)6-3/h4-6H,1-3,7-14H2
InChIKeyUAFSLSGYWRKMMX-UHFFFAOYSA-N
XLogP-1.71
TPSA171.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 20778472
2-[3-(3,4-dioxopentyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 123927081
2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate
CID 158088040
2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate
CID 58984201
2-[3-(2-hydroxy-3-oxopent-4-enyl)-2,4,6-trioxo-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl propanoate
CID 20589073
3-aminopropyl 3-prop-2-enoyloxypropanoate
CID 142038573
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291285
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-5-[6-(1-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291281
zinc;phthalate;2-prop-2-enoyloxyethyl 3-prop-2-enoyloxypropanoate
CID 159790873
8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
CID 102107249

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate (CID 145340040) is 2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate is C=CC(=O)OCCC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate?
The InChIKey is UAFSLSGYWRKMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O11/c1-4-15(25)32-11-7-18(28)35-14-10-24-20(30)22(8-12-33-16(26)5-2)19(29)23(21(24)31)9-13-34-17(27)6-3/h4-6H,1-3,7-14H2.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate?
2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate has a molecular weight of 495.44 g/mol, XLogP of -1.71, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate is sourced from PubChem (CID 145340040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).