methyl 4-tridecylpyridine-3-carboxylate

C20H33NO2 — CID 135057818

IUPACmethyl 4-tridecylpyridine-3-carboxylate
SMILESCCCCCCCCCCCCCc1ccncc1C(=O)OC
InChIInChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-21-17-19(18)20(22)23-2/h15-17H,3-14H2,1-2H3
InChIKeyGIMSEDUZWIAFCL-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.72
Rot. Bonds13

About methyl 4-tridecylpyridine-3-carboxylate

methyl 4-tridecylpyridine-3-carboxylate (PubChem CID 135057818) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is methyl 4-tridecylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-tridecylpyridine-3-carboxylate
PubChem CID135057818
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Namemethyl 4-tridecylpyridine-3-carboxylate
SMILESCCCCCCCCCCCCCc1ccncc1C(=O)OC
InChIInChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-21-17-19(18)20(22)23-2/h15-17H,3-14H2,1-2H3
InChIKeyGIMSEDUZWIAFCL-UHFFFAOYSA-N
XLogP5.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hexylpyridine-3-carboxylic acid
CID 54526352
methyl 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyridine-3-carboxylate
CID 11001374
3-methoxy-4-pentylpyridine
CID 170214218
4-heptyl-3-methylpyridine
CID 143666243
methyl 4-[(2-methylphenyl)methyl]pyridine-3-carboxylate
CID 54547746
4-propylpyridine-3-carboxylic acid
CID 21413297
methyl 4-methylpyridine-3-carboxylate
CID 10877301
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
CID 22994794
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
4-(2-octyldodecyl)pyridine-3-carboxylic acid
CID 23053579

Frequently Asked Questions

What is the IUPAC name of methyl 4-tridecylpyridine-3-carboxylate?
The IUPAC name of methyl 4-tridecylpyridine-3-carboxylate (CID 135057818) is methyl 4-tridecylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4-tridecylpyridine-3-carboxylate?
The canonical SMILES for methyl 4-tridecylpyridine-3-carboxylate is CCCCCCCCCCCCCc1ccncc1C(=O)OC.
What is the InChIKey of methyl 4-tridecylpyridine-3-carboxylate?
The InChIKey is GIMSEDUZWIAFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-21-17-19(18)20(22)23-2/h15-17H,3-14H2,1-2H3.
What are the key properties of methyl 4-tridecylpyridine-3-carboxylate?
methyl 4-tridecylpyridine-3-carboxylate has a molecular weight of 319.49 g/mol, XLogP of 5.72, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tridecylpyridine-3-carboxylate is sourced from PubChem (CID 135057818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).