8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

C10H12O3 — CID 134963797

IUPAC8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCCC(=O)C1CC2C=CC1C(=O)O2
InChIInChI=1S/C10H12O3/c1-2-9(11)8-5-6-3-4-7(8)10(12)13-6/h3-4,6-8H,2,5H2,1H3
InChIKeyVLASXRYJALSHDL-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds2

About 8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 134963797) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID134963797
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCCC(=O)C1CC2C=CC1C(=O)O2
InChIInChI=1S/C10H12O3/c1-2-9(11)8-5-6-3-4-7(8)10(12)13-6/h3-4,6-8H,2,5H2,1H3
InChIKeyVLASXRYJALSHDL-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of 8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 134963797) is 8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for 8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for 8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is CCC(=O)C1CC2C=CC1C(=O)O2.
What is the InChIKey of 8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is VLASXRYJALSHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-9(11)8-5-6-3-4-7(8)10(12)13-6/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 180.20 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 134963797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).