3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid

C13H15NO5 — CID 79799783

IUPAC3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)OC(=O)COc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C13H15NO5/c1-9(2)19-13(17)8-18-11-5-3-10(14-7-11)4-6-12(15)16/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyDDAIBWLJJRGICK-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.51
Rot. Bonds6

About 3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid

3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid (PubChem CID 79799783) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
PubChem CID79799783
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)OC(=O)COc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C13H15NO5/c1-9(2)19-13(17)8-18-11-5-3-10(14-7-11)4-6-12(15)16/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyDDAIBWLJJRGICK-UHFFFAOYSA-N
XLogP1.51
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 53395726
3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79790192
(E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid
CID 175184878
3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799965
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799484
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
CID 79800408
(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 115957239
propan-2-yl 2-phenoxyacetate
CID 11367560
3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800410

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid (CID 79799783) is 3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid is CC(C)OC(=O)COc1ccc(C=CC(=O)O)nc1.
What is the InChIKey of 3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is DDAIBWLJJRGICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-9(2)19-13(17)8-18-11-5-3-10(14-7-11)4-6-12(15)16/h3-7,9H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid?
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79799783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).