5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one

C9H12O3 — CID 90693199

IUPAC5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCCC(=O)C1CC2CC1C(=O)O2
InChIInChI=1S/C9H12O3/c1-2-8(10)6-3-5-4-7(6)9(11)12-5/h5-7H,2-4H2,1H3
InChIKeyCIMUGPONZUHBTR-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.92
Rot. Bonds2

About 5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one

5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 90693199) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID90693199
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCCC(=O)C1CC2CC1C(=O)O2
InChIInChI=1S/C9H12O3/c1-2-8(10)6-3-5-4-7(6)9(11)12-5/h5-7H,2-4H2,1H3
InChIKeyCIMUGPONZUHBTR-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 90693199) is 5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one is CCC(=O)C1CC2CC1C(=O)O2.
What is the InChIKey of 5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is CIMUGPONZUHBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-8(10)6-3-5-4-7(6)9(11)12-5/h5-7H,2-4H2,1H3.
What are the key properties of 5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one?
5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 168.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 90693199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).