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

C17H21NO6 — CID 68802499

IUPACethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate
SMILESCCOC(=O)CCC(C(=O)COC(C)=O)C(=O)c1cncc(C)c1
InChIInChI=1S/C17H21NO6/c1-4-23-16(21)6-5-14(15(20)10-24-12(3)19)17(22)13-7-11(2)8-18-9-13/h7-9,14H,4-6,10H2,1-3H3
InChIKeyXVBUCMFXYGOMSJ-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.66
Rot. Bonds9

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

ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate (PubChem CID 68802499) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate
PubChem CID68802499
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Nameethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate
SMILESCCOC(=O)CCC(C(=O)COC(C)=O)C(=O)c1cncc(C)c1
InChIInChI=1S/C17H21NO6/c1-4-23-16(21)6-5-14(15(20)10-24-12(3)19)17(22)13-7-11(2)8-18-9-13/h7-9,14H,4-6,10H2,1-3H3
InChIKeyXVBUCMFXYGOMSJ-UHFFFAOYSA-N
XLogP1.66
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate
CID 57485968
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
3-ethyl-2-hydroxy-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 103458369
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
1-ethoxyethenyl 5-methylpyridine-3-carboxylate
CID 135150396
ethyl 3-[(5-methyl-3-pyridinyl)methylamino]propanoate
CID 102877449
diethyl (2R)-2-acetylpentanedioate
CID 6993985
2-methoxy-3-methyl-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116708503
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
2-methylpropane;5-methylpyridine-3-carboxamide
CID 165136425
3-amino-4-methyl-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 116606321
ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate
CID 57444489

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate?
The IUPAC name of ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate (CID 68802499) is ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate.
What is the SMILES notation for ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate?
The canonical SMILES for ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate is CCOC(=O)CCC(C(=O)COC(C)=O)C(=O)c1cncc(C)c1.
What is the InChIKey of ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate?
The InChIKey is XVBUCMFXYGOMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-4-23-16(21)6-5-14(15(20)10-24-12(3)19)17(22)13-7-11(2)8-18-9-13/h7-9,14H,4-6,10H2,1-3H3.
What are the key properties of ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate?
ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate has a molecular weight of 335.36 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate is sourced from PubChem (CID 68802499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).