ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate

C10H12O5 — CID 13333935

IUPACethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C10H12O5/c1-2-15-10(14)9(13)8-6(11)4-3-5-7(8)12/h8H,2-5H2,1H3
InChIKeyBBXCDEONXWOZCQ-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.06
Rot. Bonds3

About ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate

ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate (PubChem CID 13333935) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate
PubChem CID13333935
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Nameethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C10H12O5/c1-2-15-10(14)9(13)8-6(11)4-3-5-7(8)12/h8H,2-5H2,1H3
InChIKeyBBXCDEONXWOZCQ-UHFFFAOYSA-N
XLogP0.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate (CID 13333935) is ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate is CCOC(=O)C(=O)C1C(=O)CCCC1=O.
What is the InChIKey of ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate?
The InChIKey is BBXCDEONXWOZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-15-10(14)9(13)8-6(11)4-3-5-7(8)12/h8H,2-5H2,1H3.
What are the key properties of ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate?
ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate has a molecular weight of 212.20 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dioxocyclohexyl)-2-oxoacetate is sourced from PubChem (CID 13333935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).