cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid

C11H14O6 — CID 157475358

IUPACcyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid
SMILESO=C(O)C1COCCO1.O=C1C=CC(=O)CC1
InChIInChI=1S/C6H6O2.C5H8O4/c7-5-1-2-6(8)4-3-5;6-5(7)4-3-8-1-2-9-4/h1-2H,3-4H2;4H,1-3H2,(H,6,7)
InChIKeyBVNDQEQSEQJUHH-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.04
Rot. Bonds1

About cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid

cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid (PubChem CID 157475358) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Namecyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid
PubChem CID157475358
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namecyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid
SMILESO=C(O)C1COCCO1.O=C1C=CC(=O)CC1
InChIInChI=1S/C6H6O2.C5H8O4/c7-5-1-2-6(8)4-3-5;6-5(7)4-3-8-1-2-9-4/h1-2H,3-4H2;4H,1-3H2,(H,6,7)
InChIKeyBVNDQEQSEQJUHH-UHFFFAOYSA-N
XLogP-0.04
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid?
The IUPAC name of cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid (CID 157475358) is cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid?
The canonical SMILES for cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid is O=C(O)C1COCCO1.O=C1C=CC(=O)CC1.
What is the InChIKey of cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid?
The InChIKey is BVNDQEQSEQJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C5H8O4/c7-5-1-2-6(8)4-3-5;6-5(7)4-3-8-1-2-9-4/h1-2H,3-4H2;4H,1-3H2,(H,6,7).
What are the key properties of cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid?
cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-ene-1,4-dione;1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 157475358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).