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

C17H23NO4 — CID 22758198

IUPACethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)C(=O)c1cc(C)ncc1CC
InChIInChI=1S/C17H23NO4/c1-5-13-10-18-11(3)9-15(13)16(20)14(8-7-12(4)19)17(21)22-6-2/h9-10,14H,5-8H2,1-4H3
InChIKeyYUTCLGWXIOXLBQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.68
Rot. Bonds8

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

ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate (PubChem CID 22758198) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate
PubChem CID22758198
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate
SMILESCCOC(=O)C(CCC(C)=O)C(=O)c1cc(C)ncc1CC
InChIInChI=1S/C17H23NO4/c1-5-13-10-18-11(3)9-15(13)16(20)14(8-7-12(4)19)17(21)22-6-2/h9-10,14H,5-8H2,1-4H3
InChIKeyYUTCLGWXIOXLBQ-UHFFFAOYSA-N
XLogP2.68
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate?
The IUPAC name of ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate (CID 22758198) is ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate.
What is the SMILES notation for ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate?
The canonical SMILES for ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate is CCOC(=O)C(CCC(C)=O)C(=O)c1cc(C)ncc1CC.
What is the InChIKey of ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate?
The InChIKey is YUTCLGWXIOXLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-13-10-18-11(3)9-15(13)16(20)14(8-7-12(4)19)17(21)22-6-2/h9-10,14H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate?
ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate has a molecular weight of 305.37 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethyl-2-methylpyridine-4-carbonyl)-5-oxohexanoate is sourced from PubChem (CID 22758198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).