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

C12H15NO4 — CID 123745552

IUPAC4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCCC1C(C2=CCC(=O)CC2)=NOC1C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-9-10(13-17-11(9)12(15)16)7-3-5-8(14)6-4-7/h3,9,11H,2,4-6H2,1H3,(H,15,16)
InChIKeyUEQCHQRKHDFNAW-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.53
Rot. Bonds3

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

4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 123745552) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID123745552
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCCC1C(C2=CCC(=O)CC2)=NOC1C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-9-10(13-17-11(9)12(15)16)7-3-5-8(14)6-4-7/h3,9,11H,2,4-6H2,1H3,(H,15,16)
InChIKeyUEQCHQRKHDFNAW-UHFFFAOYSA-N
XLogP1.53
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 123745552) is 4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is CCC1C(C2=CCC(=O)CC2)=NOC1C(=O)O.
What is the InChIKey of 4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is UEQCHQRKHDFNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-9-10(13-17-11(9)12(15)16)7-3-5-8(14)6-4-7/h3,9,11H,2,4-6H2,1H3,(H,15,16).
What are the key properties of 4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 123745552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).