3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid

C8H8O3 — CID 69194332

IUPAC3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)C(=O)C=C1
InChIInChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,6H,1H3,(H,10,11)
InChIKeyQSHKJUHFCBZOLO-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.77
Rot. Bonds1

About 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid

3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69194332) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69194332
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)C(=O)C=C1
InChIInChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,6H,1H3,(H,10,11)
InChIKeyQSHKJUHFCBZOLO-UHFFFAOYSA-N
XLogP0.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.77
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 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid (CID 69194332) is 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid is CC1=CC(C(=O)O)C(=O)C=C1.
What is the InChIKey of 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QSHKJUHFCBZOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,6H,1H3,(H,10,11).
What are the key properties of 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 152.15 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69194332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).