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

C8H10O3 — CID 23216266

IUPAC6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1CC=CC(=O)C1C(=O)O
InChIInChI=1S/C8H10O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2,4-5,7H,3H2,1H3,(H,10,11)
InChIKeyZXXHHQNFLMPUEK-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.85
Rot. Bonds1

About 6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid

6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 23216266) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is 6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID23216266
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1CC=CC(=O)C1C(=O)O
InChIInChI=1S/C8H10O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2,4-5,7H,3H2,1H3,(H,10,11)
InChIKeyZXXHHQNFLMPUEK-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid (CID 23216266) is 6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid is CC1CC=CC(=O)C1C(=O)O.
What is the InChIKey of 6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZXXHHQNFLMPUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2,4-5,7H,3H2,1H3,(H,10,11).
What are the key properties of 6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid?
6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 154.17 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 23216266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).