1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate

C21H31N3O9 — CID 137481997

IUPAC1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate
SMILESC=CCn1c(=O)[nH]c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OCC(O)CC)c1=O
InChIInChI=1S/C21H31N3O9/c1-3-9-23-19(29)22-20(30)24(21(23)31)10-14(26)12-33-18(28)16-8-6-5-7-15(16)17(27)32-11-13(25)4-2/h3,13-16,25-26H,1,4-12H2,2H3,(H,22,29,30)
InChIKeyXFGKOPLSCXAHMS-UHFFFAOYSA-N
MW469.49 g/mol
LogP-1.09
Rot. Bonds11

About 1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate

1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate (PubChem CID 137481997) has the molecular formula C21H31N3O9 and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate
PubChem CID137481997
Molecular FormulaC21H31N3O9
Molecular Weight469.49 g/mol
Exact Mass469.21
IUPAC Name1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate
SMILESC=CCn1c(=O)[nH]c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OCC(O)CC)c1=O
InChIInChI=1S/C21H31N3O9/c1-3-9-23-19(29)22-20(30)24(21(23)31)10-14(26)12-33-18(28)16-8-6-5-7-15(16)17(27)32-11-13(25)4-2/h3,13-16,25-26H,1,4-12H2,2H3,(H,22,29,30)
InChIKeyXFGKOPLSCXAHMS-UHFFFAOYSA-N
XLogP-1.09
TPSA169.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate (CID 137481997) is 1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate is C=CCn1c(=O)[nH]c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OCC(O)CC)c1=O.
What is the InChIKey of 1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is XFGKOPLSCXAHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O9/c1-3-9-23-19(29)22-20(30)24(21(23)31)10-14(26)12-33-18(28)16-8-6-5-7-15(16)17(27)32-11-13(25)4-2/h3,13-16,25-26H,1,4-12H2,2H3,(H,22,29,30).
What are the key properties of 1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate?
1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 469.49 g/mol, XLogP of -1.09, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-(2,4,6-trioxo-3-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 137481997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).