2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate

C21H33NO5 — CID 91725064

IUPAC2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate
SMILESCCCCC(CCOC)CCOC(=O)c1cccc(C(=O)OCC(C)C)n1
InChIInChI=1S/C21H33NO5/c1-5-6-8-17(11-13-25-4)12-14-26-20(23)18-9-7-10-19(22-18)21(24)27-15-16(2)3/h7,9-10,16-17H,5-6,8,11-15H2,1-4H3
InChIKeyLCRWKPIXSWDDHG-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.28
Rot. Bonds13

About 2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate

2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate (PubChem CID 91725064) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate
PubChem CID91725064
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate
SMILESCCCCC(CCOC)CCOC(=O)c1cccc(C(=O)OCC(C)C)n1
InChIInChI=1S/C21H33NO5/c1-5-6-8-17(11-13-25-4)12-14-26-20(23)18-9-7-10-19(22-18)21(24)27-15-16(2)3/h7,9-10,16-17H,5-6,8,11-15H2,1-4H3
InChIKeyLCRWKPIXSWDDHG-UHFFFAOYSA-N
XLogP4.28
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
6-O-(2-ethylhexyl) 2-O-pentyl pyridine-2,6-dicarboxylate
CID 91725133
6-O-(2-ethylhexyl) 2-O-tetradecyl pyridine-2,6-dicarboxylate
CID 91724878
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
6-O-(5-methoxy-3-methylpentan-2-yl) 2-O-propyl pyridine-2,6-dicarboxylate
CID 91724136
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-methylhexan-3-yl) 2-O-(2-methylpropyl) pyridine-2,6-dicarboxylate
CID 91727236
1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate
CID 6424115
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
6-O-octan-2-yl 2-O-tridecyl pyridine-2,6-dicarboxylate
CID 91724940

Frequently Asked Questions

What is the IUPAC name of 2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate?
The IUPAC name of 2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate (CID 91725064) is 2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for 2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate is CCCCC(CCOC)CCOC(=O)c1cccc(C(=O)OCC(C)C)n1.
What is the InChIKey of 2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate?
The InChIKey is LCRWKPIXSWDDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-5-6-8-17(11-13-25-4)12-14-26-20(23)18-9-7-10-19(22-18)21(24)27-15-16(2)3/h7,9-10,16-17H,5-6,8,11-15H2,1-4H3.
What are the key properties of 2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate?
2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate has a molecular weight of 379.50 g/mol, XLogP of 4.28, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91725064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).