2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid

C11H15NO4 — CID 21320058

IUPAC2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid
SMILESCCCCOc1cn(CC(=O)O)ccc1=O
InChIInChI=1S/C11H15NO4/c1-2-3-6-16-10-7-12(8-11(14)15)5-4-9(10)13/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyPMRRVIKQSPTZHH-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.11
Rot. Bonds6

About 2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid

2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid (PubChem CID 21320058) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid
PubChem CID21320058
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid
SMILESCCCCOc1cn(CC(=O)O)ccc1=O
InChIInChI=1S/C11H15NO4/c1-2-3-6-16-10-7-12(8-11(14)15)5-4-9(10)13/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyPMRRVIKQSPTZHH-UHFFFAOYSA-N
XLogP1.11
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.11
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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Related Compounds

2-(3-Methoxy-4-oxo-1-pyridinyl)acetic acid
CID 21320046
5-Butoxy-1-methyl-4-oxopyridine-2-carboxylic acid
CID 67963664
2-(3-Butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid
CID 90075546
Butyl 2-(4-oxo-1-pyridinyl)acetate
CID 62881356
2-[(1-Methyl-4-oxo-3-pyridinyl)oxy]acetic acid
CID 84658868
2-(2-Methoxy-4-oxo-1-pyridinyl)acetic acid
CID 174516768

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid?
The IUPAC name of 2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid (CID 21320058) is 2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid.
What is the SMILES notation for 2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid?
The canonical SMILES for 2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid is CCCCOc1cn(CC(=O)O)ccc1=O.
What is the InChIKey of 2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid?
The InChIKey is PMRRVIKQSPTZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-3-6-16-10-7-12(8-11(14)15)5-4-9(10)13/h4-5,7H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of 2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid?
2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid has a molecular weight of 225.24 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-4-oxo-1-pyridinyl)acetic acid is sourced from PubChem (CID 21320058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).