2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate

C29H49NO4 — CID 91725100

IUPAC2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCC(C)C)n1
InChIInChI=1S/C29H49NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-28(31)26-20-19-21-27(30-26)29(32)34-24-22-25(2)3/h19-21,25H,4-18,22-24H2,1-3H3
InChIKeyLHWFCUGADFVUPV-UHFFFAOYSA-N
MW475.71 g/mol
LogP8.31
Rot. Bonds21

About 2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate

2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate (PubChem CID 91725100) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is 2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
PubChem CID91725100
Molecular FormulaC29H49NO4
Molecular Weight475.71 g/mol
Exact Mass475.37
IUPAC Name2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCC(C)C)n1
InChIInChI=1S/C29H49NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-28(31)26-20-19-21-27(30-26)29(32)34-24-22-25(2)3/h19-21,25H,4-18,22-24H2,1-3H3
InChIKeyLHWFCUGADFVUPV-UHFFFAOYSA-N
XLogP8.31
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 58.31
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
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
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
2-O-heptyl 6-O-(2-methylhexan-3-yl) pyridine-2,6-dicarboxylate
CID 91725148
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
6-O-(2-ethylbutyl) 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91724958
6-O-(2-ethylbutyl) 2-O-hexadecyl pyridine-2,6-dicarboxylate
CID 91724925
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
6-O-(2-ethylhexyl) 2-O-tetradecyl pyridine-2,6-dicarboxylate
CID 91724878

Frequently Asked Questions

What is the IUPAC name of 2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate?
The IUPAC name of 2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate (CID 91725100) is 2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for 2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate is CCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCC(C)C)n1.
What is the InChIKey of 2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate?
The InChIKey is LHWFCUGADFVUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-28(31)26-20-19-21-27(30-26)29(32)34-24-22-25(2)3/h19-21,25H,4-18,22-24H2,1-3H3.
What are the key properties of 2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate?
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate has a molecular weight of 475.71 g/mol, XLogP of 8.31, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 91725100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).