2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid

C12H13NO5 — CID 79800408

IUPAC2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1ccc(C=CC(=O)O)nc1)C(=O)O
InChIInChI=1S/C12H13NO5/c1-2-10(12(16)17)18-9-5-3-8(13-7-9)4-6-11(14)15/h3-7,10H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyXZSSPPABTAGNFD-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.42
Rot. Bonds6

About 2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid

2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid (PubChem CID 79800408) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
PubChem CID79800408
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1ccc(C=CC(=O)O)nc1)C(=O)O
InChIInChI=1S/C12H13NO5/c1-2-10(12(16)17)18-9-5-3-8(13-7-9)4-6-11(14)15/h3-7,10H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyXZSSPPABTAGNFD-UHFFFAOYSA-N
XLogP1.42
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423
3-[5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
CID 79799587
(2R)-2-[[6-[(E)-2-phenylethenyl]-3-pyridinyl]oxy]pentanoic acid
CID 129452128
3-[5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxy-2-pyridinyl]prop-2-enoic acid
CID 79800685
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800497
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
2-pyridin-3-yloxybutanoic acid
CID 18796174
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799965
3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800410

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid?
The IUPAC name of 2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid (CID 79800408) is 2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid is CCC(Oc1ccc(C=CC(=O)O)nc1)C(=O)O.
What is the InChIKey of 2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid?
The InChIKey is XZSSPPABTAGNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-10(12(16)17)18-9-5-3-8(13-7-9)4-6-11(14)15/h3-7,10H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid?
2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 79800408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).