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

C10H14O4 — CID 118221280

IUPAC4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(=O)C12CCC(C(=O)O)(CC1)OC2
InChIInChI=1S/C10H14O4/c1-7(11)9-2-4-10(5-3-9,8(12)13)14-6-9/h2-6H2,1H3,(H,12,13)
InChIKeyKISQDSFYHKSEPL-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.99
Rot. Bonds2

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

4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 118221280) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID118221280
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(=O)C12CCC(C(=O)O)(CC1)OC2
InChIInChI=1S/C10H14O4/c1-7(11)9-2-4-10(5-3-9,8(12)13)14-6-9/h2-6H2,1H3,(H,12,13)
InChIKeyKISQDSFYHKSEPL-UHFFFAOYSA-N
XLogP0.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid (CID 118221280) is 4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid is CC(=O)C12CCC(C(=O)O)(CC1)OC2.
What is the InChIKey of 4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is KISQDSFYHKSEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(11)9-2-4-10(5-3-9,8(12)13)14-6-9/h2-6H2,1H3,(H,12,13).
What are the key properties of 4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 118221280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).