4-butoxy-3-ethoxypyridine-2-carboxylic acid

C12H17NO4 — CID 22923784

IUPAC4-butoxy-3-ethoxypyridine-2-carboxylic acid
SMILESCCCCOc1ccnc(C(=O)O)c1OCC
InChIInChI=1S/C12H17NO4/c1-3-5-8-17-9-6-7-13-10(12(14)15)11(9)16-4-2/h6-7H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyILRGUFNWMLNVCA-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.36
Rot. Bonds7

About 4-butoxy-3-ethoxypyridine-2-carboxylic acid

4-butoxy-3-ethoxypyridine-2-carboxylic acid (PubChem CID 22923784) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-butoxy-3-ethoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-butoxy-3-ethoxypyridine-2-carboxylic acid
PubChem CID22923784
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-butoxy-3-ethoxypyridine-2-carboxylic acid
SMILESCCCCOc1ccnc(C(=O)O)c1OCC
InChIInChI=1S/C12H17NO4/c1-3-5-8-17-9-6-7-13-10(12(14)15)11(9)16-4-2/h6-7H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyILRGUFNWMLNVCA-UHFFFAOYSA-N
XLogP2.36
TPSA68.65 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 ≤ 52.36
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

3-(2-butoxyethoxy)pyridine-2-carboxylic acid
CID 54958022
3-hydroxy-4-(3-methoxypropoxy)pyridine-2-carboxylic acid
CID 19960346
4-hexoxycarbonyl-3-methoxypyridine-2-carboxylic acid
CID 139664804
1-butoxy-3,4-diethoxy-2-propoxybenzene
CID 70308911
6-butoxy-3-hydroxypyridine-2-carboxylic acid
CID 19960286
4-pentoxyisoquinoline-3-carboxylic acid
CID 174334672
3-butoxy-2-methoxybenzoic acid
CID 82161610
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2,4-diethoxypyridine-3-carboxylic acid
CID 90411373
3-heptoxy-6-methylpyridine-2-carboxylic acid
CID 79156653
3-hexoxy-6-methylpyridine-2-carboxylic acid
CID 79156664
4-octoxypyridine-3-carboxylic acid
CID 81226157

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-ethoxypyridine-2-carboxylic acid?
The IUPAC name of 4-butoxy-3-ethoxypyridine-2-carboxylic acid (CID 22923784) is 4-butoxy-3-ethoxypyridine-2-carboxylic acid.
What is the SMILES notation for 4-butoxy-3-ethoxypyridine-2-carboxylic acid?
The canonical SMILES for 4-butoxy-3-ethoxypyridine-2-carboxylic acid is CCCCOc1ccnc(C(=O)O)c1OCC.
What is the InChIKey of 4-butoxy-3-ethoxypyridine-2-carboxylic acid?
The InChIKey is ILRGUFNWMLNVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-5-8-17-9-6-7-13-10(12(14)15)11(9)16-4-2/h6-7H,3-5,8H2,1-2H3,(H,14,15).
What are the key properties of 4-butoxy-3-ethoxypyridine-2-carboxylic acid?
4-butoxy-3-ethoxypyridine-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-ethoxypyridine-2-carboxylic acid is sourced from PubChem (CID 22923784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).