3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate

C25H37N3O9 — CID 146653245

IUPAC3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCCn1c(=O)n(CCCOC(=O)C(=C)C)c(=O)n(CCCOC(=O)C(C)(C)C)c1=O
InChIInChI=1S/C25H37N3O9/c1-17(2)19(29)35-14-8-11-26-22(32)27(12-9-15-36-20(30)18(3)4)24(34)28(23(26)33)13-10-16-37-21(31)25(5,6)7/h1,3,8-16H2,2,4-7H3
InChIKeyLTAYKZCXUXKNOL-UHFFFAOYSA-N
MW523.58 g/mol
LogP1.17
Rot. Bonds14

About 3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate

3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate (PubChem CID 146653245) has the molecular formula C25H37N3O9 and a molecular weight of 523.58 g/mol. Its IUPAC name is 3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate
PubChem CID146653245
Molecular FormulaC25H37N3O9
Molecular Weight523.58 g/mol
Exact Mass523.25
IUPAC Name3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCCn1c(=O)n(CCCOC(=O)C(=C)C)c(=O)n(CCCOC(=O)C(C)(C)C)c1=O
InChIInChI=1S/C25H37N3O9/c1-17(2)19(29)35-14-8-11-26-22(32)27(12-9-15-36-20(30)18(3)4)24(34)28(23(26)33)13-10-16-37-21(31)25(5,6)7/h1,3,8-16H2,2,4-7H3
InChIKeyLTAYKZCXUXKNOL-UHFFFAOYSA-N
XLogP1.17
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-hydroxypropyl)-5-[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2-methylprop-2-enoate
CID 68566366
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884
2-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate
CID 138744841
2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl]amino]ethyl 2,2-dimethylpropanoate
CID 154988874
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate
CID 101380738
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
2-(2-methylprop-2-enoyloxy)ethyl 2-chloro-2-methylpropanoate
CID 20815885
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
CID 166506035
5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 167430528
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate (CID 146653245) is 3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate is C=C(C)C(=O)OCCCn1c(=O)n(CCCOC(=O)C(=C)C)c(=O)n(CCCOC(=O)C(C)(C)C)c1=O.
What is the InChIKey of 3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is LTAYKZCXUXKNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O9/c1-17(2)19(29)35-14-8-11-26-22(32)27(12-9-15-36-20(30)18(3)4)24(34)28(23(26)33)13-10-16-37-21(31)25(5,6)7/h1,3,8-16H2,2,4-7H3.
What are the key properties of 3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate?
3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 523.58 g/mol, XLogP of 1.17, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146653245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).