1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone

C13H18O2 — CID 59061013

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCO1)C1CC2C=CC1C2
InChIInChI=1S/C13H18O2/c14-13(8-11-2-1-5-15-11)12-7-9-3-4-10(12)6-9/h3-4,9-12H,1-2,5-8H2
InChIKeyFTSKPNGKMFGCGT-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.34
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone

1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone (PubChem CID 59061013) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone
PubChem CID59061013
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCO1)C1CC2C=CC1C2
InChIInChI=1S/C13H18O2/c14-13(8-11-2-1-5-15-11)12-7-9-3-4-10(12)6-9/h3-4,9-12H,1-2,5-8H2
InChIKeyFTSKPNGKMFGCGT-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.34
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 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone (CID 59061013) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone is O=C(CC1CCCO1)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone?
The InChIKey is FTSKPNGKMFGCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c14-13(8-11-2-1-5-15-11)12-7-9-3-4-10(12)6-9/h3-4,9-12H,1-2,5-8H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone?
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone has a molecular weight of 206.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(oxolan-2-yl)ethanone is sourced from PubChem (CID 59061013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).