6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate

C22H35NO4 — CID 91725058

IUPAC6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(C)C)n1
InChIInChI=1S/C22H35NO4/c1-4-5-6-7-8-9-10-11-12-16-26-21(24)19-14-13-15-20(23-19)22(25)27-17-18(2)3/h13-15,18H,4-12,16-17H2,1-3H3
InChIKeyYGLGDKLEQMLMIN-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.58
Rot. Bonds14

About 6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate

6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate (PubChem CID 91725058) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
PubChem CID91725058
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(C)C)n1
InChIInChI=1S/C22H35NO4/c1-4-5-6-7-8-9-10-11-12-16-26-21(24)19-14-13-15-20(23-19)22(25)27-17-18(2)3/h13-15,18H,4-12,16-17H2,1-3H3
InChIKeyYGLGDKLEQMLMIN-UHFFFAOYSA-N
XLogP5.58
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.58
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-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-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate
CID 91724925
6-O-(2-ethylbutyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724958
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
6-O-(2-ethylhexyl) 2-O-tetradecyl pyridine-2,6-dicarboxylate
CID 91724878
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
6-O-(2-ethylhexyl) 2-O-pentyl pyridine-2,6-dicarboxylate
CID 91725133
2-O-[3-(2-methoxyethyl)heptyl] 6-O-(2-methylpropyl) pyridine-2,6-dicarboxylate
CID 91725064
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate (CID 91725058) is 6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate is CCCCCCCCCCCOC(=O)c1cccc(C(=O)OCC(C)C)n1.
What is the InChIKey of 6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate?
The InChIKey is YGLGDKLEQMLMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-4-5-6-7-8-9-10-11-12-16-26-21(24)19-14-13-15-20(23-19)22(25)27-17-18(2)3/h13-15,18H,4-12,16-17H2,1-3H3.
What are the key properties of 6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate?
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate has a molecular weight of 377.53 g/mol, XLogP of 5.58, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91725058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).