ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate

C10H12O5 — CID 104539610

IUPACethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCCC(=O)C1=O
InChIInChI=1S/C10H12O5/c1-2-15-10(14)9(13)6-4-3-5-7(11)8(6)12/h6H,2-5H2,1H3
InChIKeyVFQNGQGKDOCVPC-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.06
Rot. Bonds3

About ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate

ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate (PubChem CID 104539610) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
PubChem CID104539610
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Nameethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCCC(=O)C1=O
InChIInChI=1S/C10H12O5/c1-2-15-10(14)9(13)6-4-3-5-7(11)8(6)12/h6H,2-5H2,1H3
InChIKeyVFQNGQGKDOCVPC-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate
CID 89160047
ethyl 2-[(3E)-3-[(4-fluorophenyl)methylidene]-2-oxocyclohexyl]-2-oxoacetate
CID 59836265
ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate
CID 125453141
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate
CID 67529416
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate
CID 59558356
ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
CID 82246299
3-(4-methylbenzoyl)cyclohexane-1,2-dione
CID 104539655
ethyl 2-(2-methyl-5-oxocyclopentyl)-2-oxoacetate
CID 57435071
sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one
CID 158711278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate (CID 104539610) is ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate is CCOC(=O)C(=O)C1CCCC(=O)C1=O.
What is the InChIKey of ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate?
The InChIKey is VFQNGQGKDOCVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-15-10(14)9(13)6-4-3-5-7(11)8(6)12/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate?
ethyl 2-(2,3-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-(2,3-dioxocyclohexyl)-2-oxoacetate is sourced from PubChem (CID 104539610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).