bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

C17H27N3O10 — CID 66632028

IUPACbis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
InChIInChI=1S/C9H15N3O6.2C4H6O2/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17;2*1-3(2)4(5)6/h13-15H,1-6H2;2*1H2,2H3,(H,5,6)
InChIKeyTVEXICCMHMNGFJ-UHFFFAOYSA-N
MW433.41 g/mol
LogP-2.56
Rot. Bonds8

About bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 66632028) has the molecular formula C17H27N3O10 and a molecular weight of 433.41 g/mol. Its IUPAC name is bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Namebis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID66632028
Molecular FormulaC17H27N3O10
Molecular Weight433.41 g/mol
Exact Mass433.17
IUPAC Namebis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
InChIInChI=1S/C9H15N3O6.2C4H6O2/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17;2*1-3(2)4(5)6/h13-15H,1-6H2;2*1H2,2H3,(H,5,6)
InChIKeyTVEXICCMHMNGFJ-UHFFFAOYSA-N
XLogP-2.56
TPSA201.29 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 5-2.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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 bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 66632028) is bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is C=C(C)C(=O)O.C=C(C)C(=O)O.O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO.
What is the InChIKey of bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is TVEXICCMHMNGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6.2C4H6O2/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17;2*1-3(2)4(5)6/h13-15H,1-6H2;2*1H2,2H3,(H,5,6).
What are the key properties of bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 433.41 g/mol, XLogP of -2.56, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoic acid);1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 66632028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).