4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid

C12H15NO6 — CID 82056180

IUPAC4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid
SMILESO=C(O)CCCn1cccc(OCCC(=O)O)c1=O
InChIInChI=1S/C12H15NO6/c14-10(15)4-2-7-13-6-1-3-9(12(13)18)19-8-5-11(16)17/h1,3,6H,2,4-5,7-8H2,(H,14,15)(H,16,17)
InChIKeyOQDDJAJVDADAJR-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.57
Rot. Bonds8

About 4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid

4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid (PubChem CID 82056180) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid
PubChem CID82056180
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid
SMILESO=C(O)CCCn1cccc(OCCC(=O)O)c1=O
InChIInChI=1S/C12H15NO6/c14-10(15)4-2-7-13-6-1-3-9(12(13)18)19-8-5-11(16)17/h1,3,6H,2,4-5,7-8H2,(H,14,15)(H,16,17)
InChIKeyOQDDJAJVDADAJR-UHFFFAOYSA-N
XLogP0.57
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid?
The IUPAC name of 4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid (CID 82056180) is 4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid?
The canonical SMILES for 4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid is O=C(O)CCCn1cccc(OCCC(=O)O)c1=O.
What is the InChIKey of 4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid?
The InChIKey is OQDDJAJVDADAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c14-10(15)4-2-7-13-6-1-3-9(12(13)18)19-8-5-11(16)17/h1,3,6H,2,4-5,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid?
4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid has a molecular weight of 269.25 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-carboxyethoxy)-2-oxo-1-pyridinyl]butanoic acid is sourced from PubChem (CID 82056180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).