5-butyl-2-oxabicyclo[2.2.1]hept-5-ene

C10H16O — CID 22020027

IUPAC5-butyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCCCCC1=CC2CC1CO2
InChIInChI=1S/C10H16O/c1-2-3-4-8-5-10-6-9(8)7-11-10/h5,9-10H,2-4,6-7H2,1H3
InChIKeyAZJWACCHJQIWLB-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.52
Rot. Bonds3

About 5-butyl-2-oxabicyclo[2.2.1]hept-5-ene

5-butyl-2-oxabicyclo[2.2.1]hept-5-ene (PubChem CID 22020027) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 5-butyl-2-oxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name5-butyl-2-oxabicyclo[2.2.1]hept-5-ene
PubChem CID22020027
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name5-butyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCCCCC1=CC2CC1CO2
InChIInChI=1S/C10H16O/c1-2-3-4-8-5-10-6-9(8)7-11-10/h5,9-10H,2-4,6-7H2,1H3
InChIKeyAZJWACCHJQIWLB-UHFFFAOYSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-butyl-2-oxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 5-butyl-2-oxabicyclo[2.2.1]hept-5-ene (CID 22020027) is 5-butyl-2-oxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 5-butyl-2-oxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 5-butyl-2-oxabicyclo[2.2.1]hept-5-ene is CCCCC1=CC2CC1CO2.
What is the InChIKey of 5-butyl-2-oxabicyclo[2.2.1]hept-5-ene?
The InChIKey is AZJWACCHJQIWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-2-3-4-8-5-10-6-9(8)7-11-10/h5,9-10H,2-4,6-7H2,1H3.
What are the key properties of 5-butyl-2-oxabicyclo[2.2.1]hept-5-ene?
5-butyl-2-oxabicyclo[2.2.1]hept-5-ene has a molecular weight of 152.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-oxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 22020027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).