3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C14H17NO5 — CID 79621088

IUPAC3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1ccc(OCC(C)(C)C(=O)O)c(C=CC(=O)O)n1
InChIInChI=1S/C14H17NO5/c1-9-4-6-11(10(15-9)5-7-12(16)17)20-8-14(2,3)13(18)19/h4-7H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFWAQIYZVPPPFEB-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.98
Rot. Bonds6

About 3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 79621088) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID79621088
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1ccc(OCC(C)(C)C(=O)O)c(C=CC(=O)O)n1
InChIInChI=1S/C14H17NO5/c1-9-4-6-11(10(15-9)5-7-12(16)17)20-8-14(2,3)13(18)19/h4-7H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFWAQIYZVPPPFEB-UHFFFAOYSA-N
XLogP1.98
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 79621088) is 3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1ccc(OCC(C)(C)C(=O)O)c(C=CC(=O)O)n1.
What is the InChIKey of 3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is FWAQIYZVPPPFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-4-6-11(10(15-9)5-7-12(16)17)20-8-14(2,3)13(18)19/h4-7H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79621088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).