8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid

C9H10O3 — CID 18454816

IUPAC8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid
SMILESO=C(O)C12C=CCC(CC1)C2=O
InChIInChI=1S/C9H10O3/c10-7-6-2-1-4-9(7,5-3-6)8(11)12/h1,4,6H,2-3,5H2,(H,11,12)
InChIKeyZPZYFBFZXCJEOM-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds1

About 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid

8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid (PubChem CID 18454816) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid
PubChem CID18454816
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid
SMILESO=C(O)C12C=CCC(CC1)C2=O
InChIInChI=1S/C9H10O3/c10-7-6-2-1-4-9(7,5-3-6)8(11)12/h1,4,6H,2-3,5H2,(H,11,12)
InChIKeyZPZYFBFZXCJEOM-UHFFFAOYSA-N
XLogP1.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid?
The IUPAC name of 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid (CID 18454816) is 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid.
What is the SMILES notation for 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid?
The canonical SMILES for 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid is O=C(O)C12C=CCC(CC1)C2=O.
What is the InChIKey of 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid?
The InChIKey is ZPZYFBFZXCJEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-6-2-1-4-9(7,5-3-6)8(11)12/h1,4,6H,2-3,5H2,(H,11,12).
What are the key properties of 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid?
8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid has a molecular weight of 166.18 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylic acid is sourced from PubChem (CID 18454816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).