2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid

C12H17NO4 — CID 82056120

IUPAC2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid
SMILESCCCCOc1cccn(C(C)C(=O)O)c1=O
InChIInChI=1S/C12H17NO4/c1-3-4-8-17-10-6-5-7-13(11(10)14)9(2)12(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyMVUSTSGLMMWONJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.67
Rot. Bonds6

About 2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid

2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid (PubChem CID 82056120) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid
PubChem CID82056120
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid
SMILESCCCCOc1cccn(C(C)C(=O)O)c1=O
InChIInChI=1S/C12H17NO4/c1-3-4-8-17-10-6-5-7-13(11(10)14)9(2)12(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyMVUSTSGLMMWONJ-UHFFFAOYSA-N
XLogP1.67
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid?
The IUPAC name of 2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid (CID 82056120) is 2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid.
What is the SMILES notation for 2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid?
The canonical SMILES for 2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid is CCCCOc1cccn(C(C)C(=O)O)c1=O.
What is the InChIKey of 2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid?
The InChIKey is MVUSTSGLMMWONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-4-8-17-10-6-5-7-13(11(10)14)9(2)12(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid?
2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-2-oxo-1-pyridinyl)propanoic acid is sourced from PubChem (CID 82056120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).