ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate

C16H21NO5 — CID 57444519

IUPACethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate
SMILESCCOC(=O)CCC(C(=O)COC)C(=O)c1cncc(C)c1
InChIInChI=1S/C16H21NO5/c1-4-22-15(19)6-5-13(14(18)10-21-3)16(20)12-7-11(2)8-17-9-12/h7-9,13H,4-6,10H2,1-3H3
InChIKeyWVIFCGREMCKGFR-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.75
Rot. Bonds9

About ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate

ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate (PubChem CID 57444519) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate
PubChem CID57444519
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate
SMILESCCOC(=O)CCC(C(=O)COC)C(=O)c1cncc(C)c1
InChIInChI=1S/C16H21NO5/c1-4-22-15(19)6-5-13(14(18)10-21-3)16(20)12-7-11(2)8-17-9-12/h7-9,13H,4-6,10H2,1-3H3
InChIKeyWVIFCGREMCKGFR-UHFFFAOYSA-N
XLogP1.75
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate?
The IUPAC name of ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate (CID 57444519) is ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate.
What is the SMILES notation for ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate?
The canonical SMILES for ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate is CCOC(=O)CCC(C(=O)COC)C(=O)c1cncc(C)c1.
What is the InChIKey of ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate?
The InChIKey is WVIFCGREMCKGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-22-15(19)6-5-13(14(18)10-21-3)16(20)12-7-11(2)8-17-9-12/h7-9,13H,4-6,10H2,1-3H3.
What are the key properties of ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate?
ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate has a molecular weight of 307.35 g/mol, XLogP of 1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate is sourced from PubChem (CID 57444519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).