4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid

C12H16O5 — CID 70400004

IUPAC4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid
SMILESCC(C)(C)C(=O)C1C(=O)CC(C(=O)O)CC1=O
InChIInChI=1S/C12H16O5/c1-12(2,3)10(15)9-7(13)4-6(11(16)17)5-8(9)14/h6,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyRCVWXTHWZYKGBC-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.85
Rot. Bonds2

About 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid

4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid (PubChem CID 70400004) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid
PubChem CID70400004
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid
SMILESCC(C)(C)C(=O)C1C(=O)CC(C(=O)O)CC1=O
InChIInChI=1S/C12H16O5/c1-12(2,3)10(15)9-7(13)4-6(11(16)17)5-8(9)14/h6,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyRCVWXTHWZYKGBC-UHFFFAOYSA-N
XLogP0.85
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid (CID 70400004) is 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid is CC(C)(C)C(=O)C1C(=O)CC(C(=O)O)CC1=O.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid?
The InChIKey is RCVWXTHWZYKGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2,3)10(15)9-7(13)4-6(11(16)17)5-8(9)14/h6,9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid?
4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 70400004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).