4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid

C12H17NO4 — CID 82056187

IUPAC4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid
SMILESCCCOc1cccn(CCCC(=O)O)c1=O
InChIInChI=1S/C12H17NO4/c1-2-9-17-10-5-3-7-13(12(10)16)8-4-6-11(14)15/h3,5,7H,2,4,6,8-9H2,1H3,(H,14,15)
InChIKeyDINCIHXRTSHKQC-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.50
Rot. Bonds7

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

4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid (PubChem CID 82056187) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid.

Molecular Properties

Compound Name4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid
PubChem CID82056187
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid
SMILESCCCOc1cccn(CCCC(=O)O)c1=O
InChIInChI=1S/C12H17NO4/c1-2-9-17-10-5-3-7-13(12(10)16)8-4-6-11(14)15/h3,5,7H,2,4,6,8-9H2,1H3,(H,14,15)
InChIKeyDINCIHXRTSHKQC-UHFFFAOYSA-N
XLogP1.50
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid?
The IUPAC name of 4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid (CID 82056187) is 4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid.
What is the SMILES notation for 4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid?
The canonical SMILES for 4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid is CCCOc1cccn(CCCC(=O)O)c1=O.
What is the InChIKey of 4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid?
The InChIKey is DINCIHXRTSHKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-9-17-10-5-3-7-13(12(10)16)8-4-6-11(14)15/h3,5,7H,2,4,6,8-9H2,1H3,(H,14,15).
What are the key properties of 4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid?
4-(2-oxo-3-propoxy-1-pyridinyl)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.50, 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-propoxy-1-pyridinyl)butanoic acid is sourced from PubChem (CID 82056187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).