cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone

C11H14O2 — CID 89134044

IUPACcyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone
SMILESO=C(C1C=CC1)C1CCC2OC2C1
InChIInChI=1S/C11H14O2/c12-11(7-2-1-3-7)8-4-5-9-10(6-8)13-9/h1-2,7-10H,3-6H2
InChIKeyFADWSRULBYBXRO-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.70
Rot. Bonds2

About cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone

cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone (PubChem CID 89134044) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone.

Molecular Properties

Compound Namecyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone
PubChem CID89134044
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namecyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone
SMILESO=C(C1C=CC1)C1CCC2OC2C1
InChIInChI=1S/C11H14O2/c12-11(7-2-1-3-7)8-4-5-9-10(6-8)13-9/h1-2,7-10H,3-6H2
InChIKeyFADWSRULBYBXRO-UHFFFAOYSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.70
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 cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone?
The IUPAC name of cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone (CID 89134044) is cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone.
What is the SMILES notation for cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone?
The canonical SMILES for cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone is O=C(C1C=CC1)C1CCC2OC2C1.
What is the InChIKey of cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone?
The InChIKey is FADWSRULBYBXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c12-11(7-2-1-3-7)8-4-5-9-10(6-8)13-9/h1-2,7-10H,3-6H2.
What are the key properties of cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone?
cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone has a molecular weight of 178.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobut-2-en-1-yl(7-oxabicyclo[4.1.0]heptan-3-yl)methanone is sourced from PubChem (CID 89134044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).