6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate

C21H33NO4 — CID 91724902

IUPAC6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(C)(C)C)n1
InChIInChI=1S/C21H33NO4/c1-5-6-7-8-9-10-11-15-25-19(23)17-13-12-14-18(22-17)20(24)26-16-21(2,3)4/h12-14H,5-11,15-16H2,1-4H3
InChIKeyLOHRXFIPFBWNLJ-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.19
Rot. Bonds11

About 6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate

6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate (PubChem CID 91724902) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate
PubChem CID91724902
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(C)(C)C)n1
InChIInChI=1S/C21H33NO4/c1-5-6-7-8-9-10-11-15-25-19(23)17-13-12-14-18(22-17)20(24)26-16-21(2,3)4/h12-14H,5-11,15-16H2,1-4H3
InChIKeyLOHRXFIPFBWNLJ-UHFFFAOYSA-N
XLogP5.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-O-(2,2-dimethylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91724904
6-O-(2,2-dimethylpropyl) 2-O-heptyl pyridine-2,6-dicarboxylate
CID 91712367
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710093
6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate
CID 91724925
6-O-(2-ethylbutyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724958
6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate
CID 91724940
6-O-octan-2-yl 2-O-octyl pyridine-2,6-dicarboxylate
CID 91725151

Frequently Asked Questions

What is the IUPAC name of 6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate (CID 91724902) is 6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate is CCCCCCCCCOC(=O)c1cccc(C(=O)OCC(C)(C)C)n1.
What is the InChIKey of 6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate?
The InChIKey is LOHRXFIPFBWNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-5-6-7-8-9-10-11-15-25-19(23)17-13-12-14-18(22-17)20(24)26-16-21(2,3)4/h12-14H,5-11,15-16H2,1-4H3.
What are the key properties of 6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate?
6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate has a molecular weight of 363.50 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91724902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).