3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one

C9H12O2 — CID 71371266

IUPAC3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=CCC1CCC2OC2C1=O
InChIInChI=1S/C9H12O2/c1-2-3-6-4-5-7-9(11-7)8(6)10/h2,6-7,9H,1,3-5H2
InChIKeyCPPIJGXZRUPVAG-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.31
Rot. Bonds2

About 3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one

3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 71371266) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID71371266
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=CCC1CCC2OC2C1=O
InChIInChI=1S/C9H12O2/c1-2-3-6-4-5-7-9(11-7)8(6)10/h2,6-7,9H,1,3-5H2
InChIKeyCPPIJGXZRUPVAG-UHFFFAOYSA-N
XLogP1.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 71371266) is 3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one is C=CCC1CCC2OC2C1=O.
What is the InChIKey of 3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is CPPIJGXZRUPVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-3-6-4-5-7-9(11-7)8(6)10/h2,6-7,9H,1,3-5H2.
What are the key properties of 3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one?
3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 71371266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).