1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid

C10H16O3 — CID 154856941

IUPAC1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
SMILESCCC12CCC(C(=O)O)(CC1)CO2
InChIInChI=1S/C10H16O3/c1-2-10-5-3-9(4-6-10,7-13-10)8(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyCVRYTEIFLNZYJG-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.81
Rot. Bonds2

About 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid

1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 154856941) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
PubChem CID154856941
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
SMILESCCC12CCC(C(=O)O)(CC1)CO2
InChIInChI=1S/C10H16O3/c1-2-10-5-3-9(4-6-10,7-13-10)8(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyCVRYTEIFLNZYJG-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The IUPAC name of 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid (CID 154856941) is 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The canonical SMILES for 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid is CCC12CCC(C(=O)O)(CC1)CO2.
What is the InChIKey of 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The InChIKey is CVRYTEIFLNZYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-10-5-3-9(4-6-10,7-13-10)8(11)12/h2-7H2,1H3,(H,11,12).
What are the key properties of 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 184.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 154856941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).