2-but-2-enoxy-2-pyridin-2-ylpropanoic acid

C12H15NO3 — CID 114998839

IUPAC2-but-2-enoxy-2-pyridin-2-ylpropanoic acid
SMILESCC=CCOC(C)(C(=O)O)c1ccccn1
InChIInChI=1S/C12H15NO3/c1-3-4-9-16-12(2,11(14)15)10-7-5-6-8-13-10/h3-8H,9H2,1-2H3,(H,14,15)
InChIKeyPIYXQGBCFUXJDR-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.97
Rot. Bonds5

About 2-but-2-enoxy-2-pyridin-2-ylpropanoic acid

2-but-2-enoxy-2-pyridin-2-ylpropanoic acid (PubChem CID 114998839) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-but-2-enoxy-2-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name2-but-2-enoxy-2-pyridin-2-ylpropanoic acid
PubChem CID114998839
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-but-2-enoxy-2-pyridin-2-ylpropanoic acid
SMILESCC=CCOC(C)(C(=O)O)c1ccccn1
InChIInChI=1S/C12H15NO3/c1-3-4-9-16-12(2,11(14)15)10-7-5-6-8-13-10/h3-8H,9H2,1-2H3,(H,14,15)
InChIKeyPIYXQGBCFUXJDR-UHFFFAOYSA-N
XLogP1.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 114992469
2-(furan-2-ylmethoxy)-2-pyridin-2-ylpropanoic acid
CID 114989469
2-amino-2-pyridin-2-ylpropanoic acid
CID 4241373
4-methyl-4-pyridin-2-ylpentanoic acid
CID 10655411
2,2-dimethylpropanoic acid;pyridin-2-amine
CID 175228101
ethane;2-methyl-1-phenyl-2-pyridin-2-ylpropan-1-one
CID 91491715
acetic acid;2-(1,1-difluoroethyl)pyridine
CID 174788262
4-methyl-5-oxo-4-pyridin-2-ylhexanoic acid
CID 10632775
methyl 4-methyl-4-pyridin-2-ylpentanoate
CID 5323750
methyl 2-methyl-2-pyridin-2-ylpropanoate
CID 58077167
2-cyclopropyl-2-pyridin-2-ylpropanoic acid
CID 70421817
5-[(2-methyl-2-pyridin-2-ylpropyl)amino]-5-oxopentanoic acid
CID 115163912

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoxy-2-pyridin-2-ylpropanoic acid?
The IUPAC name of 2-but-2-enoxy-2-pyridin-2-ylpropanoic acid (CID 114998839) is 2-but-2-enoxy-2-pyridin-2-ylpropanoic acid.
What is the SMILES notation for 2-but-2-enoxy-2-pyridin-2-ylpropanoic acid?
The canonical SMILES for 2-but-2-enoxy-2-pyridin-2-ylpropanoic acid is CC=CCOC(C)(C(=O)O)c1ccccn1.
What is the InChIKey of 2-but-2-enoxy-2-pyridin-2-ylpropanoic acid?
The InChIKey is PIYXQGBCFUXJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-4-9-16-12(2,11(14)15)10-7-5-6-8-13-10/h3-8H,9H2,1-2H3,(H,14,15).
What are the key properties of 2-but-2-enoxy-2-pyridin-2-ylpropanoic acid?
2-but-2-enoxy-2-pyridin-2-ylpropanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-2-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 114998839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).