diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate

C15H20O6 — CID 2825180

IUPACdiethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
SMILESCCOC(=O)C12CCCC(C(=O)OCC)(CC1=O)C(=O)C2
InChIInChI=1S/C15H20O6/c1-3-20-12(18)14-6-5-7-15(9-10(14)16,11(17)8-14)13(19)21-4-2/h3-9H2,1-2H3
InChIKeyBNHRUAKQHCIHOS-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.20
Rot. Bonds4

About diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate

diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate (PubChem CID 2825180) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
PubChem CID2825180
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namediethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
SMILESCCOC(=O)C12CCCC(C(=O)OCC)(CC1=O)C(=O)C2
InChIInChI=1S/C15H20O6/c1-3-20-12(18)14-6-5-7-15(9-10(14)16,11(17)8-14)13(19)21-4-2/h3-9H2,1-2H3
InChIKeyBNHRUAKQHCIHOS-UHFFFAOYSA-N
XLogP1.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10900315
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ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 142504179
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ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
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CID 15644048
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Frequently Asked Questions

What is the IUPAC name of diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate?
The IUPAC name of diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate (CID 2825180) is diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate.
What is the SMILES notation for diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate?
The canonical SMILES for diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate is CCOC(=O)C12CCCC(C(=O)OCC)(CC1=O)C(=O)C2.
What is the InChIKey of diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate?
The InChIKey is BNHRUAKQHCIHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-3-20-12(18)14-6-5-7-15(9-10(14)16,11(17)8-14)13(19)21-4-2/h3-9H2,1-2H3.
What are the key properties of diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate?
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate is sourced from PubChem (CID 2825180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).