ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate

C15H19NO4 — CID 22758257

IUPACethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)C(=O)c1ccncc1C
InChIInChI=1S/C15H19NO4/c1-4-20-15(19)13(6-5-11(3)17)14(18)12-7-8-16-9-10(12)2/h7-9,13H,4-6H2,1-3H3
InChIKeyAKTUTTPAKTZWNM-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.12
Rot. Bonds7

About ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate

ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate (PubChem CID 22758257) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate
PubChem CID22758257
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)C(=O)c1ccncc1C
InChIInChI=1S/C15H19NO4/c1-4-20-15(19)13(6-5-11(3)17)14(18)12-7-8-16-9-10(12)2/h7-9,13H,4-6H2,1-3H3
InChIKeyAKTUTTPAKTZWNM-UHFFFAOYSA-N
XLogP2.12
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate?
The IUPAC name of ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate (CID 22758257) is ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate.
What is the SMILES notation for ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate?
The canonical SMILES for ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate is CCOC(=O)C(CCC(C)=O)C(=O)c1ccncc1C.
What is the InChIKey of ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate?
The InChIKey is AKTUTTPAKTZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-20-15(19)13(6-5-11(3)17)14(18)12-7-8-16-9-10(12)2/h7-9,13H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate?
ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate has a molecular weight of 277.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate is sourced from PubChem (CID 22758257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).