1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid

C8H10O3 — CID 123918146

IUPAC1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1(C(=O)O)CCC=CC1=O
InChIInChI=1S/C8H10O3/c1-8(7(10)11)5-3-2-4-6(8)9/h2,4H,3,5H2,1H3,(H,10,11)
InChIKeyZWMQQXJNAWWPRS-UHFFFAOYSA-N
MW154.17 g/mol
LogP1.00
Rot. Bonds1

About 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid

1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 123918146) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID123918146
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1(C(=O)O)CCC=CC1=O
InChIInChI=1S/C8H10O3/c1-8(7(10)11)5-3-2-4-6(8)9/h2,4H,3,5H2,1H3,(H,10,11)
InChIKeyZWMQQXJNAWWPRS-UHFFFAOYSA-N
XLogP1.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methylcyclohex-3-ene-1-carboxylic acid
CID 86046
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
1,3-Dimethyl-2-oxocyclohex-3-enecarboxylic acid, methyl ester
CID 557505
6-Carboxycyclohex-2-en-1-one
CID 19963484
6-Methyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 23216266
2-Ethyl-3-ketohex-4-enoic acid
CID 54377673
Dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate
CID 42605208
2-Butyl-3-oxooct-4-enoic acid
CID 90858413
3-Methyl-5-oxocyclohex-3-ene-1,1-dicarboxylic acid
CID 91320259
2-r-Methyl-4-cyclohexen-1,1-dicarboxylic
CID 92248448

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid (CID 123918146) is 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid is CC1(C(=O)O)CCC=CC1=O.
What is the InChIKey of 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZWMQQXJNAWWPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-8(7(10)11)5-3-2-4-6(8)9/h2,4H,3,5H2,1H3,(H,10,11).
What are the key properties of 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 154.17 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 123918146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).