ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate

C12H17NO4 — CID 82777530

IUPACethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate
SMILESCCOC(=O)CC(O)Cn1cccc(C)c1=O
InChIInChI=1S/C12H17NO4/c1-3-17-11(15)7-10(14)8-13-6-4-5-9(2)12(13)16/h4-6,10,14H,3,7-8H2,1-2H3
InChIKeyDEKNZTLPKBCBOL-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.47
Rot. Bonds5

About ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate

ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate (PubChem CID 82777530) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate
PubChem CID82777530
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate
SMILESCCOC(=O)CC(O)Cn1cccc(C)c1=O
InChIInChI=1S/C12H17NO4/c1-3-17-11(15)7-10(14)8-13-6-4-5-9(2)12(13)16/h4-6,10,14H,3,7-8H2,1-2H3
InChIKeyDEKNZTLPKBCBOL-UHFFFAOYSA-N
XLogP0.47
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate (CID 82777530) is ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate is CCOC(=O)CC(O)Cn1cccc(C)c1=O.
What is the InChIKey of ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate?
The InChIKey is DEKNZTLPKBCBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-11(15)7-10(14)8-13-6-4-5-9(2)12(13)16/h4-6,10,14H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate?
ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate has a molecular weight of 239.27 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(3-methyl-2-oxo-1-pyridinyl)butanoate is sourced from PubChem (CID 82777530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).