5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid

C12H15NO4 — CID 53397149

IUPAC5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid
SMILESCC1=CCC(C2(C)CC(C(=O)O)=NO2)CC1=O
InChIInChI=1S/C12H15NO4/c1-7-3-4-8(5-10(7)14)12(2)6-9(11(15)16)13-17-12/h3,8H,4-6H2,1-2H3,(H,15,16)
InChIKeyYDCLGBQQQCVZIB-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.53
Rot. Bonds2

About 5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid

5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid (PubChem CID 53397149) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid
PubChem CID53397149
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid
SMILESCC1=CCC(C2(C)CC(C(=O)O)=NO2)CC1=O
InChIInChI=1S/C12H15NO4/c1-7-3-4-8(5-10(7)14)12(2)6-9(11(15)16)13-17-12/h3,8H,4-6H2,1-2H3,(H,15,16)
InChIKeyYDCLGBQQQCVZIB-UHFFFAOYSA-N
XLogP1.53
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid (CID 53397149) is 5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid is CC1=CCC(C2(C)CC(C(=O)O)=NO2)CC1=O.
What is the InChIKey of 5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid?
The InChIKey is YDCLGBQQQCVZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-3-4-8(5-10(7)14)12(2)6-9(11(15)16)13-17-12/h3,8H,4-6H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid?
5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 53397149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).