dibutyl pyridine-2,5-dicarboxylate

C15H21NO4 — CID 4266603

IUPACdibutyl pyridine-2,5-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCCCC)nc1
InChIInChI=1S/C15H21NO4/c1-3-5-9-19-14(17)12-7-8-13(16-11-12)15(18)20-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyWKPHHUDVBBBVRP-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.00
Rot. Bonds8

About dibutyl pyridine-2,5-dicarboxylate

dibutyl pyridine-2,5-dicarboxylate (PubChem CID 4266603) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is dibutyl pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl pyridine-2,5-dicarboxylate
PubChem CID4266603
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namedibutyl pyridine-2,5-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCCCC)nc1
InChIInChI=1S/C15H21NO4/c1-3-5-9-19-14(17)12-7-8-13(16-11-12)15(18)20-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyWKPHHUDVBBBVRP-UHFFFAOYSA-N
XLogP3.00
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.00
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

butyl 5-aminopyridine-2-carboxylate
CID 81315833
butyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 112725076
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
heptyl 6-methylpyridine-3-carboxylate
CID 122397827
2-butoxyethyl 6-bromopyridine-3-carboxylate
CID 66462585
heptyl 6-bromopyridine-3-carboxylate
CID 66462584
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol
CID 158975658
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of dibutyl pyridine-2,5-dicarboxylate?
The IUPAC name of dibutyl pyridine-2,5-dicarboxylate (CID 4266603) is dibutyl pyridine-2,5-dicarboxylate.
What is the SMILES notation for dibutyl pyridine-2,5-dicarboxylate?
The canonical SMILES for dibutyl pyridine-2,5-dicarboxylate is CCCCOC(=O)c1ccc(C(=O)OCCCC)nc1.
What is the InChIKey of dibutyl pyridine-2,5-dicarboxylate?
The InChIKey is WKPHHUDVBBBVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-5-9-19-14(17)12-7-8-13(16-11-12)15(18)20-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of dibutyl pyridine-2,5-dicarboxylate?
dibutyl pyridine-2,5-dicarboxylate has a molecular weight of 279.34 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl pyridine-2,5-dicarboxylate is sourced from PubChem (CID 4266603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).