ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate

C18H29NO5 — CID 118016887

IUPACethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate
SMILESCCCCOCCn1ccc(C(=O)OCC)c(OCCCC)c1=O
InChIInChI=1S/C18H29NO5/c1-4-7-12-22-14-11-19-10-9-15(18(21)23-6-3)16(17(19)20)24-13-8-5-2/h9-10H,4-8,11-14H2,1-3H3
InChIKeyDGLDTAYQLFNSPF-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.02
Rot. Bonds12

About ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate

ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate (PubChem CID 118016887) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate
PubChem CID118016887
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nameethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate
SMILESCCCCOCCn1ccc(C(=O)OCC)c(OCCCC)c1=O
InChIInChI=1S/C18H29NO5/c1-4-7-12-22-14-11-19-10-9-15(18(21)23-6-3)16(17(19)20)24-13-8-5-2/h9-10H,4-8,11-14H2,1-3H3
InChIKeyDGLDTAYQLFNSPF-UHFFFAOYSA-N
XLogP3.02
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate?
The IUPAC name of ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate (CID 118016887) is ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate?
The canonical SMILES for ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate is CCCCOCCn1ccc(C(=O)OCC)c(OCCCC)c1=O.
What is the InChIKey of ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate?
The InChIKey is DGLDTAYQLFNSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-4-7-12-22-14-11-19-10-9-15(18(21)23-6-3)16(17(19)20)24-13-8-5-2/h9-10H,4-8,11-14H2,1-3H3.
What are the key properties of ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate?
ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 3.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate is sourced from PubChem (CID 118016887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).