4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid

C11H14O4 — CID 11447145

IUPAC4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid
SMILESCC1(C)C(=O)C=C(C(=O)O)C(C)(C)C1=O
InChIInChI=1S/C11H14O4/c1-10(2)6(8(13)14)5-7(12)11(3,4)9(10)15/h5H,1-4H3,(H,13,14)
InChIKeyWRZDHGMTNIYUBG-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.20
Rot. Bonds1

About 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid

4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid (PubChem CID 11447145) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid
PubChem CID11447145
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid
SMILESCC1(C)C(=O)C=C(C(=O)O)C(C)(C)C1=O
InChIInChI=1S/C11H14O4/c1-10(2)6(8(13)14)5-7(12)11(3,4)9(10)15/h5H,1-4H3,(H,13,14)
InChIKeyWRZDHGMTNIYUBG-UHFFFAOYSA-N
XLogP1.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid?
The IUPAC name of 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid (CID 11447145) is 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid?
The canonical SMILES for 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid is CC1(C)C(=O)C=C(C(=O)O)C(C)(C)C1=O.
What is the InChIKey of 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid?
The InChIKey is WRZDHGMTNIYUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-10(2)6(8(13)14)5-7(12)11(3,4)9(10)15/h5H,1-4H3,(H,13,14).
What are the key properties of 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid?
4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetramethyl-3,5-dioxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 11447145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).