ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate

C12H15NO4 — CID 71733856

IUPACethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate
SMILESCCOC(=O)CC(=O)CC(O)c1ccncc1
InChIInChI=1S/C12H15NO4/c1-2-17-12(16)8-10(14)7-11(15)9-3-5-13-6-4-9/h3-6,11,15H,2,7-8H2,1H3
InChIKeyLSPGPWLFTDPBQD-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.03
Rot. Bonds6

About ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate

ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate (PubChem CID 71733856) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate
PubChem CID71733856
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate
SMILESCCOC(=O)CC(=O)CC(O)c1ccncc1
InChIInChI=1S/C12H15NO4/c1-2-17-12(16)8-10(14)7-11(15)9-3-5-13-6-4-9/h3-6,11,15H,2,7-8H2,1H3
InChIKeyLSPGPWLFTDPBQD-UHFFFAOYSA-N
XLogP1.03
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
diethyl 3-oxo-2-pyridin-4-ylpentanedioate
CID 22022924
ethyl 4-methyl-3-pyridin-4-ylhexanoate
CID 171748001
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
CID 163492180
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616
ethyl 3-oxo-2-pyridin-4-ylbutanoate
CID 54340511
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate
CID 134162113

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate?
The IUPAC name of ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate (CID 71733856) is ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate.
What is the SMILES notation for ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate?
The canonical SMILES for ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate is CCOC(=O)CC(=O)CC(O)c1ccncc1.
What is the InChIKey of ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate?
The InChIKey is LSPGPWLFTDPBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-17-12(16)8-10(14)7-11(15)9-3-5-13-6-4-9/h3-6,11,15H,2,7-8H2,1H3.
What are the key properties of ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate?
ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate has a molecular weight of 237.25 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate is sourced from PubChem (CID 71733856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).