ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate

C17H22O8 — CID 141245686

IUPACethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)CC1=O.COC(=O)C1CCC(=O)CC1=O
InChIInChI=1S/C9H12O4.C8H10O4/c1-2-13-9(12)7-4-3-6(10)5-8(7)11;1-12-8(11)6-3-2-5(9)4-7(6)10/h7H,2-5H2,1H3;6H,2-4H2,1H3
InChIKeyVUSADQLZJZAKKK-UHFFFAOYSA-N
MW354.36 g/mol
LogP0.59
Rot. Bonds3

About ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate

ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate (PubChem CID 141245686) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
PubChem CID141245686
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Nameethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)CC1=O.COC(=O)C1CCC(=O)CC1=O
InChIInChI=1S/C9H12O4.C8H10O4/c1-2-13-9(12)7-4-3-6(10)5-8(7)11;1-12-8(11)6-3-2-5(9)4-7(6)10/h7H,2-5H2,1H3;6H,2-4H2,1H3
InChIKeyVUSADQLZJZAKKK-UHFFFAOYSA-N
XLogP0.59
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
CID 14961841
methyl 2,4-dioxocyclohexane-1-carboxylate
CID 54185226
ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
CID 50923203
1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
CID 134924838
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
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate
CID 177018556

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate (CID 141245686) is ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate is CCOC(=O)C1CCC(=O)CC1=O.COC(=O)C1CCC(=O)CC1=O.
What is the InChIKey of ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate?
The InChIKey is VUSADQLZJZAKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C8H10O4/c1-2-13-9(12)7-4-3-6(10)5-8(7)11;1-12-8(11)6-3-2-5(9)4-7(6)10/h7H,2-5H2,1H3;6H,2-4H2,1H3.
What are the key properties of ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate?
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 141245686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).