6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid

C8H10O3 — CID 138040134

IUPAC6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid
SMILESO=C(O)C12CC=CC(C1)OC2
InChIInChI=1S/C8H10O3/c9-7(10)8-3-1-2-6(4-8)11-5-8/h1-2,6H,3-5H2,(H,9,10)
InChIKeyZUHYCDJDAKWGBH-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.81
Rot. Bonds1

About 6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid

6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid (PubChem CID 138040134) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is 6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid
PubChem CID138040134
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid
SMILESO=C(O)C12CC=CC(C1)OC2
InChIInChI=1S/C8H10O3/c9-7(10)8-3-1-2-6(4-8)11-5-8/h1-2,6H,3-5H2,(H,9,10)
InChIKeyZUHYCDJDAKWGBH-UHFFFAOYSA-N
XLogP0.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid?
The IUPAC name of 6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid (CID 138040134) is 6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid?
The canonical SMILES for 6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid is O=C(O)C12CC=CC(C1)OC2.
What is the InChIKey of 6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid?
The InChIKey is ZUHYCDJDAKWGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c9-7(10)8-3-1-2-6(4-8)11-5-8/h1-2,6H,3-5H2,(H,9,10).
What are the key properties of 6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid?
6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid has a molecular weight of 154.17 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid is sourced from PubChem (CID 138040134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).