methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate

C17H25NO3 — CID 132838409

IUPACmethyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate
SMILESCCCCCCC(CC(C)=O)c1cc(C(=O)OC)ccn1
InChIInChI=1S/C17H25NO3/c1-4-5-6-7-8-14(11-13(2)19)16-12-15(9-10-18-16)17(20)21-3/h9-10,12,14H,4-8,11H2,1-3H3
InChIKeyVMTALKBLFJCTAU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.90
Rot. Bonds9

About methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate

methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate (PubChem CID 132838409) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate
PubChem CID132838409
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate
SMILESCCCCCCC(CC(C)=O)c1cc(C(=O)OC)ccn1
InChIInChI=1S/C17H25NO3/c1-4-5-6-7-8-14(11-13(2)19)16-12-15(9-10-18-16)17(20)21-3/h9-10,12,14H,4-8,11H2,1-3H3
InChIKeyVMTALKBLFJCTAU-UHFFFAOYSA-N
XLogP3.90
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1R)-1,2-dihydroxyethyl]pyridine-4-carboxylate
CID 162911096
octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 59288938
methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 170822396
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171876346
methyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)pyridine-4-carboxylate
CID 171868625
methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755
methyl 2-[butan-2-yl(butyl)amino]pyridine-4-carboxylate
CID 114075000
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate
CID 135308411
methyl 3-octan-4-ylbenzoate
CID 155299316
ethyl 2-[amino-(hydroxyamino)methyl]pyridine-4-carboxylate
CID 139997586
methyl 2-(4-azido-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171879927

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate (CID 132838409) is methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate is CCCCCCC(CC(C)=O)c1cc(C(=O)OC)ccn1.
What is the InChIKey of methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate?
The InChIKey is VMTALKBLFJCTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-5-6-7-8-14(11-13(2)19)16-12-15(9-10-18-16)17(20)21-3/h9-10,12,14H,4-8,11H2,1-3H3.
What are the key properties of methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate?
methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate is sourced from PubChem (CID 132838409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).