3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C13H17NO4 — CID 123225432

IUPAC3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCC(C)C1C(C2=CCC(=O)CC2)=NOC1C(=O)O
InChIInChI=1S/C13H17NO4/c1-7(2)10-11(14-18-12(10)13(16)17)8-3-5-9(15)6-4-8/h3,7,10,12H,4-6H2,1-2H3,(H,16,17)
InChIKeyFKKZREKFYCGMOU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.78
Rot. Bonds3

About 3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 123225432) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID123225432
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCC(C)C1C(C2=CCC(=O)CC2)=NOC1C(=O)O
InChIInChI=1S/C13H17NO4/c1-7(2)10-11(14-18-12(10)13(16)17)8-3-5-9(15)6-4-8/h3,7,10,12H,4-6H2,1-2H3,(H,16,17)
InChIKeyFKKZREKFYCGMOU-UHFFFAOYSA-N
XLogP1.78
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 123225432) is 3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid is CC(C)C1C(C2=CCC(=O)CC2)=NOC1C(=O)O.
What is the InChIKey of 3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is FKKZREKFYCGMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7(2)10-11(14-18-12(10)13(16)17)8-3-5-9(15)6-4-8/h3,7,10,12H,4-6H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxocyclohexen-1-yl)-4-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 123225432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).