8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate

C23H37N3O8 — CID 58165683

IUPAC8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate
SMILESC=CCn1c(=O)n(C)c(=O)n(CC(C)COC(=O)CCCCCCC(=O)OCC(O)CC)c1=O
InChIInChI=1S/C23H37N3O8/c1-5-13-25-21(30)24(4)22(31)26(23(25)32)14-17(3)15-33-19(28)11-9-7-8-10-12-20(29)34-16-18(27)6-2/h5,17-18,27H,1,6-16H2,2-4H3
InChIKeyQRCJLNXTHGHAKX-UHFFFAOYSA-N
MW483.56 g/mol
LogP0.73
Rot. Bonds16

About 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate

8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate (PubChem CID 58165683) has the molecular formula C23H37N3O8 and a molecular weight of 483.56 g/mol. Its IUPAC name is 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate.

Molecular Properties

Compound Name8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate
PubChem CID58165683
Molecular FormulaC23H37N3O8
Molecular Weight483.56 g/mol
Exact Mass483.26
IUPAC Name8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate
SMILESC=CCn1c(=O)n(C)c(=O)n(CC(C)COC(=O)CCCCCCC(=O)OCC(O)CC)c1=O
InChIInChI=1S/C23H37N3O8/c1-5-13-25-21(30)24(4)22(31)26(23(25)32)14-17(3)15-33-19(28)11-9-7-8-10-12-20(29)34-16-18(27)6-2/h5,17-18,27H,1,6-16H2,2-4H3
InChIKeyQRCJLNXTHGHAKX-UHFFFAOYSA-N
XLogP0.73
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate?
The IUPAC name of 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate (CID 58165683) is 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate.
What is the SMILES notation for 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate?
The canonical SMILES for 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate is C=CCn1c(=O)n(C)c(=O)n(CC(C)COC(=O)CCCCCCC(=O)OCC(O)CC)c1=O.
What is the InChIKey of 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate?
The InChIKey is QRCJLNXTHGHAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O8/c1-5-13-25-21(30)24(4)22(31)26(23(25)32)14-17(3)15-33-19(28)11-9-7-8-10-12-20(29)34-16-18(27)6-2/h5,17-18,27H,1,6-16H2,2-4H3.
What are the key properties of 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate?
8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate has a molecular weight of 483.56 g/mol, XLogP of 0.73, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-(2-hydroxybutyl) 1-O-[2-methyl-3-(3-methyl-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] octanedioate is sourced from PubChem (CID 58165683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).