diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate

C14H20O5 — CID 146163835

IUPACdiethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CCC(=O)C1C2
InChIInChI=1S/C14H20O5/c1-3-18-12(16)14(13(17)19-4-2)8-9-5-6-11(15)10(14)7-9/h9-10H,3-8H2,1-2H3
InChIKeyGVGLKVCBKBEMLJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.49
Rot. Bonds4

About diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate

diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate (PubChem CID 146163835) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate
PubChem CID146163835
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namediethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2CCC(=O)C1C2
InChIInChI=1S/C14H20O5/c1-3-18-12(16)14(13(17)19-4-2)8-9-5-6-11(15)10(14)7-9/h9-10H,3-8H2,1-2H3
InChIKeyGVGLKVCBKBEMLJ-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 8-hydroxy-6-oxo-2-propan-2-ylidenetricyclo[5.2.1.03,8]decane-1-carboxylate
CID 11055002
diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
CID 14817744
diethyl 2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 102568908
diethyl (2R)-2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 99998367
ethyl 2-methylbicyclo[2.2.1]heptane-1-carboxylate
CID 154478235
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
diethyl 2-(bromomethyl)cyclopropane-1,1-dicarboxylate
CID 12740750

Frequently Asked Questions

What is the IUPAC name of diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate?
The IUPAC name of diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate (CID 146163835) is diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate.
What is the SMILES notation for diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate?
The canonical SMILES for diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2CCC(=O)C1C2.
What is the InChIKey of diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate?
The InChIKey is GVGLKVCBKBEMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-18-12(16)14(13(17)19-4-2)8-9-5-6-11(15)10(14)7-9/h9-10H,3-8H2,1-2H3.
What are the key properties of diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate?
diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate is sourced from PubChem (CID 146163835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).