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

C26H41N3O9 — CID 137481998

IUPAC2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OCC(O)C(C)(C)C)c(=O)n(C(C)C)c1=O
InChIInChI=1S/C26H41N3O9/c1-7-12-27-23(34)28(25(36)29(16(2)3)24(27)35)13-17(30)14-37-21(32)18-10-8-9-11-19(18)22(33)38-15-20(31)26(4,5)6/h7,16-20,30-31H,1,8-15H2,2-6H3
InChIKeyVICVNFDGKOARBR-UHFFFAOYSA-N
MW539.63 g/mol
LogP0.60
Rot. Bonds11

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

2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate (PubChem CID 137481998) has the molecular formula C26H41N3O9 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate
PubChem CID137481998
Molecular FormulaC26H41N3O9
Molecular Weight539.63 g/mol
Exact Mass539.28
IUPAC Name2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OCC(O)C(C)(C)C)c(=O)n(C(C)C)c1=O
InChIInChI=1S/C26H41N3O9/c1-7-12-27-23(34)28(25(36)29(16(2)3)24(27)35)13-17(30)14-37-21(32)18-10-8-9-11-19(18)22(33)38-15-20(31)26(4,5)6/h7,16-20,30-31H,1,8-15H2,2-6H3
InChIKeyVICVNFDGKOARBR-UHFFFAOYSA-N
XLogP0.60
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate (CID 137481998) is 2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate is C=CCn1c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OCC(O)C(C)(C)C)c(=O)n(C(C)C)c1=O.
What is the InChIKey of 2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is VICVNFDGKOARBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O9/c1-7-12-27-23(34)28(25(36)29(16(2)3)24(27)35)13-17(30)14-37-21(32)18-10-8-9-11-19(18)22(33)38-15-20(31)26(4,5)6/h7,16-20,30-31H,1,8-15H2,2-6H3.
What are the key properties of 2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate?
2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 539.63 g/mol, XLogP of 0.60, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-hydroxy-3,3-dimethylbutyl) 1-O-[2-hydroxy-3-(2,4,6-trioxo-3-propan-2-yl-5-prop-2-enyl-1,3,5-triazinan-1-yl)propyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 137481998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).