3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid

C12H18O4 — CID 20525082

IUPAC3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCOC(=O)C1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C12H18O4/c1-2-16-12(15)10-8-5-3-7(4-6-8)9(10)11(13)14/h7-10H,2-6H2,1H3,(H,13,14)
InChIKeyVFSPLTXHIOWWPL-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.69
Rot. Bonds3

About 3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid

3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 20525082) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID20525082
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCOC(=O)C1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C12H18O4/c1-2-16-12(15)10-8-5-3-7(4-6-8)9(10)11(13)14/h7-10H,2-6H2,1H3,(H,13,14)
InChIKeyVFSPLTXHIOWWPL-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid (CID 20525082) is 3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid is CCOC(=O)C1C2CCC(CC2)C1C(=O)O.
What is the InChIKey of 3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VFSPLTXHIOWWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-16-12(15)10-8-5-3-7(4-6-8)9(10)11(13)14/h7-10H,2-6H2,1H3,(H,13,14).
What are the key properties of 3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid?
3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 20525082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).