ethyl 2,4-dioxocyclohexane-1-carboxylate

C9H12O4 — CID 14961841

IUPACethyl 2,4-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)CC1=O
InChIInChI=1S/C9H12O4/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h7H,2-5H2,1H3
InChIKeyWBQFRYDJJOVKLZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.49
Rot. Bonds2

About ethyl 2,4-dioxocyclohexane-1-carboxylate

ethyl 2,4-dioxocyclohexane-1-carboxylate (PubChem CID 14961841) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2,4-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxocyclohexane-1-carboxylate
PubChem CID14961841
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 2,4-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)CC1=O
InChIInChI=1S/C9H12O4/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h7H,2-5H2,1H3
InChIKeyWBQFRYDJJOVKLZ-UHFFFAOYSA-N
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
CID 50923203
methyl 2,4-dioxocyclohexane-1-carboxylate
CID 54185226
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate
CID 177018556
(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
CID 159816590
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2,4-dioxocyclohexane-1-carboxylate (CID 14961841) is ethyl 2,4-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2,4-dioxocyclohexane-1-carboxylate is CCOC(=O)C1CCC(=O)CC1=O.
What is the InChIKey of ethyl 2,4-dioxocyclohexane-1-carboxylate?
The InChIKey is WBQFRYDJJOVKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h7H,2-5H2,1H3.
What are the key properties of ethyl 2,4-dioxocyclohexane-1-carboxylate?
ethyl 2,4-dioxocyclohexane-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 14961841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).