3-(4-carboxybutoxy)pyridine-2-carboxylic acid

C11H13NO5 — CID 69472866

IUPAC3-(4-carboxybutoxy)pyridine-2-carboxylic acid
SMILESO=C(O)CCCCOc1cccnc1C(=O)O
InChIInChI=1S/C11H13NO5/c13-9(14)5-1-2-7-17-8-4-3-6-12-10(8)11(15)16/h3-4,6H,1-2,5,7H2,(H,13,14)(H,15,16)
InChIKeyIXJXJWGUAUQQRQ-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.41
Rot. Bonds7

About 3-(4-carboxybutoxy)pyridine-2-carboxylic acid

3-(4-carboxybutoxy)pyridine-2-carboxylic acid (PubChem CID 69472866) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(4-carboxybutoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-carboxybutoxy)pyridine-2-carboxylic acid
PubChem CID69472866
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-(4-carboxybutoxy)pyridine-2-carboxylic acid
SMILESO=C(O)CCCCOc1cccnc1C(=O)O
InChIInChI=1S/C11H13NO5/c13-9(14)5-1-2-7-17-8-4-3-6-12-10(8)11(15)16/h3-4,6H,1-2,5,7H2,(H,13,14)(H,15,16)
InChIKeyIXJXJWGUAUQQRQ-UHFFFAOYSA-N
XLogP1.41
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropoxy)pyridine-2-carboxylic acid
CID 63654419
3-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylic acid
CID 44820468
3-(2-butoxyethoxy)pyridine-2-carboxylic acid
CID 54958022
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid
CID 140907193
3-[2-(3-methylbutoxy)ethoxy]pyridine-2-carboxylic acid
CID 54956088
3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid
CID 61380108
3-[2-(3-bromophenoxy)ethoxy]pyridine-2-carboxylic acid
CID 61380364
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
7-(2-methylphenoxy)heptanoic acid
CID 92930643
7-(2-bromophenoxy)heptanoic acid
CID 39423766

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxybutoxy)pyridine-2-carboxylic acid?
The IUPAC name of 3-(4-carboxybutoxy)pyridine-2-carboxylic acid (CID 69472866) is 3-(4-carboxybutoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-carboxybutoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-carboxybutoxy)pyridine-2-carboxylic acid is O=C(O)CCCCOc1cccnc1C(=O)O.
What is the InChIKey of 3-(4-carboxybutoxy)pyridine-2-carboxylic acid?
The InChIKey is IXJXJWGUAUQQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c13-9(14)5-1-2-7-17-8-4-3-6-12-10(8)11(15)16/h3-4,6H,1-2,5,7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(4-carboxybutoxy)pyridine-2-carboxylic acid?
3-(4-carboxybutoxy)pyridine-2-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxybutoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 69472866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).