6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate

C29H49NO4 — CID 91724925

IUPAC6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(CC)CC)n1
InChIInChI=1S/C29H49NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-28(31)26-21-20-22-27(30-26)29(32)34-24-25(5-2)6-3/h20-22,25H,4-19,23-24H2,1-3H3
InChIKeyDMSQBHWHCBNOLA-UHFFFAOYSA-N
MW475.71 g/mol
LogP8.31
Rot. Bonds21

About 6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate

6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate (PubChem CID 91724925) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is 6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate
PubChem CID91724925
Molecular FormulaC29H49NO4
Molecular Weight475.71 g/mol
Exact Mass475.37
IUPAC Name6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(CC)CC)n1
InChIInChI=1S/C29H49NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-28(31)26-21-20-22-27(30-26)29(32)34-24-25(5-2)6-3/h20-22,25H,4-19,23-24H2,1-3H3
InChIKeyDMSQBHWHCBNOLA-UHFFFAOYSA-N
XLogP8.31
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 58.31
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-ethylbutyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724958
6-O-(2-ethylhexyl) 2-O-tetradecyl pyridine-2,6-dicarboxylate
CID 91724878
6-O-(2-ethylhexyl) 2-O-pentyl pyridine-2,6-dicarboxylate
CID 91725133
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91735522
6-O-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724902

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate (CID 91724925) is 6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate is CCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(CC)CC)n1.
What is the InChIKey of 6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate?
The InChIKey is DMSQBHWHCBNOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-28(31)26-21-20-22-27(30-26)29(32)34-24-25(5-2)6-3/h20-22,25H,4-19,23-24H2,1-3H3.
What are the key properties of 6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate?
6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate has a molecular weight of 475.71 g/mol, XLogP of 8.31, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91724925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).