2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate

C21H33NO4 — CID 91725148

IUPAC2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate
SMILESCCCCCCCOC(=O)c1cccc(C(=O)OC(CCC)C(C)C)n1
InChIInChI=1S/C21H33NO4/c1-5-7-8-9-10-15-25-20(23)17-13-11-14-18(22-17)21(24)26-19(12-6-2)16(3)4/h11,13-14,16,19H,5-10,12,15H2,1-4H3
InChIKeyVAJSYITWTBHKDK-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.19
Rot. Bonds12

About 2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate

2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate (PubChem CID 91725148) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate
PubChem CID91725148
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate
SMILESCCCCCCCOC(=O)c1cccc(C(=O)OC(CCC)C(C)C)n1
InChIInChI=1S/C21H33NO4/c1-5-7-8-9-10-15-25-20(23)17-13-11-14-18(22-17)21(24)26-19(12-6-2)16(3)4/h11,13-14,16,19H,5-10,12,15H2,1-4H3
InChIKeyVAJSYITWTBHKDK-UHFFFAOYSA-N
XLogP5.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
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-octan-2-yl 2-O-octyl pyridine-2,6-dicarboxylate
CID 91725151
6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate
CID 91724940
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
6-O-(2-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate
CID 91727236
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
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-(2-ethylhexyl) 2-O-tetradecyl pyridine-2,6-dicarboxylate
CID 91724878
6-O-(2,2-dimethylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91724904

Frequently Asked Questions

What is the IUPAC name of 2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate?
The IUPAC name of 2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate (CID 91725148) is 2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate?
The canonical SMILES for 2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate is CCCCCCCOC(=O)c1cccc(C(=O)OC(CCC)C(C)C)n1.
What is the InChIKey of 2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate?
The InChIKey is VAJSYITWTBHKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-5-7-8-9-10-15-25-20(23)17-13-11-14-18(22-17)21(24)26-19(12-6-2)16(3)4/h11,13-14,16,19H,5-10,12,15H2,1-4H3.
What are the key properties of 2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate?
2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate has a molecular weight of 363.50 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91725148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).