4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid

C12H15NO4 — CID 82056186

IUPAC4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid
SMILESC=CCOc1cccn(CCCC(=O)O)c1=O
InChIInChI=1S/C12H15NO4/c1-2-9-17-10-5-3-7-13(12(10)16)8-4-6-11(14)15/h2-3,5,7H,1,4,6,8-9H2,(H,14,15)
InChIKeyVDQZQMNPTPEHFT-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.28
Rot. Bonds7

About 4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid

4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid (PubChem CID 82056186) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid.

Molecular Properties

Compound Name4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid
PubChem CID82056186
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid
SMILESC=CCOc1cccn(CCCC(=O)O)c1=O
InChIInChI=1S/C12H15NO4/c1-2-9-17-10-5-3-7-13(12(10)16)8-4-6-11(14)15/h2-3,5,7H,1,4,6,8-9H2,(H,14,15)
InChIKeyVDQZQMNPTPEHFT-UHFFFAOYSA-N
XLogP1.28
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid?
The IUPAC name of 4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid (CID 82056186) is 4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid.
What is the SMILES notation for 4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid?
The canonical SMILES for 4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid is C=CCOc1cccn(CCCC(=O)O)c1=O.
What is the InChIKey of 4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid?
The InChIKey is VDQZQMNPTPEHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-9-17-10-5-3-7-13(12(10)16)8-4-6-11(14)15/h2-3,5,7H,1,4,6,8-9H2,(H,14,15).
What are the key properties of 4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid?
4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3-prop-2-enoxy-1-pyridinyl)butanoic acid is sourced from PubChem (CID 82056186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).