ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate

C17H23NO5 — CID 57444518

IUPACethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate
SMILESCCOC(=O)CCCC(C(=O)COC)C(=O)c1cncc(C)c1
InChIInChI=1S/C17H23NO5/c1-4-23-16(20)7-5-6-14(15(19)11-22-3)17(21)13-8-12(2)9-18-10-13/h8-10,14H,4-7,11H2,1-3H3
InChIKeyKNTDBCYYWPBYOB-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.14
Rot. Bonds10

About ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate

ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate (PubChem CID 57444518) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate
PubChem CID57444518
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate
SMILESCCOC(=O)CCCC(C(=O)COC)C(=O)c1cncc(C)c1
InChIInChI=1S/C17H23NO5/c1-4-23-16(20)7-5-6-14(15(19)11-22-3)17(21)13-8-12(2)9-18-10-13/h8-10,14H,4-7,11H2,1-3H3
InChIKeyKNTDBCYYWPBYOB-UHFFFAOYSA-N
XLogP2.14
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.14
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 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate?
The IUPAC name of ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate (CID 57444518) is ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate.
What is the SMILES notation for ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate?
The canonical SMILES for ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate is CCOC(=O)CCCC(C(=O)COC)C(=O)c1cncc(C)c1.
What is the InChIKey of ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate?
The InChIKey is KNTDBCYYWPBYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-23-16(20)7-5-6-14(15(19)11-22-3)17(21)13-8-12(2)9-18-10-13/h8-10,14H,4-7,11H2,1-3H3.
What are the key properties of ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate?
ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate has a molecular weight of 321.37 g/mol, XLogP of 2.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-5-(5-methylpyridine-3-carbonyl)-6-oxoheptanoate is sourced from PubChem (CID 57444518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).