2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone

C12H16O2 — CID 59061025

IUPAC2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)C1CC2C=CC1C2
InChIInChI=1S/C12H16O2/c13-12(10-3-4-14-7-10)11-6-8-1-2-9(11)5-8/h1-2,8-11H,3-7H2
InChIKeyXLMFETZAQCCIMR-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.80
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone

2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone (PubChem CID 59061025) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone
PubChem CID59061025
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)C1CC2C=CC1C2
InChIInChI=1S/C12H16O2/c13-12(10-3-4-14-7-10)11-6-8-1-2-9(11)5-8/h1-2,8-11H,3-7H2
InChIKeyXLMFETZAQCCIMR-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone (CID 59061025) is 2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone is O=C(C1CCOC1)C1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone?
The InChIKey is XLMFETZAQCCIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c13-12(10-3-4-14-7-10)11-6-8-1-2-9(11)5-8/h1-2,8-11H,3-7H2.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone?
2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone has a molecular weight of 192.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl(oxolan-3-yl)methanone is sourced from PubChem (CID 59061025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).