2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate

C23H37NO4 — CID 91735947

IUPAC2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCCC)n1
InChIInChI=1S/C23H37NO4/c1-3-5-7-8-9-10-11-12-13-14-19-28-23(26)21-17-15-16-20(24-21)22(25)27-18-6-4-2/h15-17H,3-14,18-19H2,1-2H3
InChIKeyAKRUDNGXPGPWPU-UHFFFAOYSA-N
MW391.55 g/mol
LogP6.12
Rot. Bonds16

About 2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate

2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate (PubChem CID 91735947) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is 2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
PubChem CID91735947
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCCC)n1
InChIInChI=1S/C23H37NO4/c1-3-5-7-8-9-10-11-12-13-14-19-28-23(26)21-17-15-16-20(24-21)22(25)27-18-6-4-2/h15-17H,3-14,18-19H2,1-2H3
InChIKeyAKRUDNGXPGPWPU-UHFFFAOYSA-N
XLogP6.12
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 56.12
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-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
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-(2,2-dimethylpropyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724902
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 2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate?
The IUPAC name of 2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate (CID 91735947) is 2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate?
The canonical SMILES for 2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate is CCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCCC)n1.
What is the InChIKey of 2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate?
The InChIKey is AKRUDNGXPGPWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-3-5-7-8-9-10-11-12-13-14-19-28-23(26)21-17-15-16-20(24-21)22(25)27-18-6-4-2/h15-17H,3-14,18-19H2,1-2H3.
What are the key properties of 2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate?
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate has a molecular weight of 391.55 g/mol, XLogP of 6.12, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91735947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).