ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate

C11H16O3 — CID 130611711

IUPACethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(CC1)C(=O)C2
InChIInChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-8(4-6-11)9(12)7-11/h8H,2-7H2,1H3
InChIKeyPNLGXIWWUKVRLC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds2

About ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate

ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate (PubChem CID 130611711) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
PubChem CID130611711
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(CC1)C(=O)C2
InChIInChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-8(4-6-11)9(12)7-11/h8H,2-7H2,1H3
InChIKeyPNLGXIWWUKVRLC-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate (CID 130611711) is ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate is CCOC(=O)C12CCC(CC1)C(=O)C2.
What is the InChIKey of ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is PNLGXIWWUKVRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-8(4-6-11)9(12)7-11/h8H,2-7H2,1H3.
What are the key properties of ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate?
ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 130611711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).