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

C12H17NO4 — CID 90075546

IUPAC2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid
SMILESCCCCOc1c(C)n(CC(=O)O)ccc1=O
InChIInChI=1S/C12H17NO4/c1-3-4-7-17-12-9(2)13(8-11(15)16)6-5-10(12)14/h5-6H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyYVJUPPJNNRQRLQ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.42
Rot. Bonds6

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

2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid (PubChem CID 90075546) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid
PubChem CID90075546
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid
SMILESCCCCOc1c(C)n(CC(=O)O)ccc1=O
InChIInChI=1S/C12H17NO4/c1-3-4-7-17-12-9(2)13(8-11(15)16)6-5-10(12)14/h5-6H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyYVJUPPJNNRQRLQ-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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-methyl-4-oxo-1-pyridinyl)acetic acid?
The IUPAC name of 2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid (CID 90075546) is 2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid.
What is the SMILES notation for 2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid?
The canonical SMILES for 2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid is CCCCOc1c(C)n(CC(=O)O)ccc1=O.
What is the InChIKey of 2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid?
The InChIKey is YVJUPPJNNRQRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-4-7-17-12-9(2)13(8-11(15)16)6-5-10(12)14/h5-6H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid?
2-(3-butoxy-2-methyl-4-oxo-1-pyridinyl)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 1.42, 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-methyl-4-oxo-1-pyridinyl)acetic acid is sourced from PubChem (CID 90075546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).