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

C11H13NO4 — CID 123158255

IUPAC4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCC1C(C2=CCC(=O)CC2)=NOC1C(=O)O
InChIInChI=1S/C11H13NO4/c1-6-9(12-16-10(6)11(14)15)7-2-4-8(13)5-3-7/h2,6,10H,3-5H2,1H3,(H,14,15)
InChIKeyFDIDMQWWRVGVFS-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.14
Rot. Bonds2

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

4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 123158255) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID123158255
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCC1C(C2=CCC(=O)CC2)=NOC1C(=O)O
InChIInChI=1S/C11H13NO4/c1-6-9(12-16-10(6)11(14)15)7-2-4-8(13)5-3-7/h2,6,10H,3-5H2,1H3,(H,14,15)
InChIKeyFDIDMQWWRVGVFS-UHFFFAOYSA-N
XLogP1.14
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylcyclohexa-1,5-dien-1-yl)-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde
CID 123296019
2-methyl-3-[3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
CID 123256804
4-[4-(methylamino)phenyl]cyclohex-3-en-1-one
CID 167046174
(4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 11095797
(4-oxocyclohexen-1-yl) acetate
CID 175199899
(3R,4R)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951610
4-methyl-5-oxooxolane-3-carboxylic acid
CID 166063957
(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951612
4-(4-methylcyclohexyl)cyclohex-3-en-1-one
CID 83261742
(2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid
CID 167291493
3-[(4S,5S)-3-(2-chlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 25216053
3-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 83846944

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 123158255) is 4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is CC1C(C2=CCC(=O)CC2)=NOC1C(=O)O.
What is the InChIKey of 4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is FDIDMQWWRVGVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6-9(12-16-10(6)11(14)15)7-2-4-8(13)5-3-7/h2,6,10H,3-5H2,1H3,(H,14,15).
What are the key properties of 4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-oxocyclohexen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 123158255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).