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

C20H29N3O8 — CID 68566366

IUPAC3-[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
SMILESC=C(C)C(=O)OCCCn1c(=O)n(CCCO)c(=O)n(CCCOC(=O)C(=C)C)c1=O
InChIInChI=1S/C20H29N3O8/c1-14(2)16(25)30-12-6-9-22-18(27)21(8-5-11-24)19(28)23(20(22)29)10-7-13-31-17(26)15(3)4/h24H,1,3,5-13H2,2,4H3
InChIKeySBHQUOMVAFIQRC-UHFFFAOYSA-N
MW439.47 g/mol
LogP-0.43
Rot. Bonds13

About 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

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 (PubChem CID 68566366) has the molecular formula C20H29N3O8 and a molecular weight of 439.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID68566366
Molecular FormulaC20H29N3O8
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Name3-[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
SMILESC=C(C)C(=O)OCCCn1c(=O)n(CCCO)c(=O)n(CCCOC(=O)C(=C)C)c1=O
InChIInChI=1S/C20H29N3O8/c1-14(2)16(25)30-12-6-9-22-18(27)21(8-5-11-24)19(28)23(20(22)29)10-7-13-31-17(26)15(3)4/h24H,1,3,5-13H2,2,4H3
InChIKeySBHQUOMVAFIQRC-UHFFFAOYSA-N
XLogP-0.43
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
3-hydroxypropyl 2-methylprop-2-enoate;3-methylideneoxiran-2-one
CID 174654040
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
1,3-bis(3-hydroxypropyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 12062943
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 66632028
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCCn1c(=O)n(CCCO)c(=O)n(CCCOC(=O)C(=C)C)c1=O.
What is the InChIKey of 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?
The InChIKey is SBHQUOMVAFIQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O8/c1-14(2)16(25)30-12-6-9-22-18(27)21(8-5-11-24)19(28)23(20(22)29)10-7-13-31-17(26)15(3)4/h24H,1,3,5-13H2,2,4H3.
What are the key properties of 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?
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 has a molecular weight of 439.47 g/mol, XLogP of -0.43, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68566366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).