1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene

C8H12O — CID 139242868

IUPAC1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene
SMILESCCC12CC=CCC1O2
InChIInChI=1S/C8H12O/c1-2-8-6-4-3-5-7(8)9-8/h3-4,7H,2,5-6H2,1H3
InChIKeyUFLPXZUUPFUXPF-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.88
Rot. Bonds1

About 1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene

1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene (PubChem CID 139242868) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene
PubChem CID139242868
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene
SMILESCCC12CC=CCC1O2
InChIInChI=1S/C8H12O/c1-2-8-6-4-3-5-7(8)9-8/h3-4,7H,2,5-6H2,1H3
InChIKeyUFLPXZUUPFUXPF-UHFFFAOYSA-N
XLogP1.88
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene?
The IUPAC name of 1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene (CID 139242868) is 1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for 1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for 1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene is CCC12CC=CCC1O2.
What is the InChIKey of 1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene?
The InChIKey is UFLPXZUUPFUXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-8-6-4-3-5-7(8)9-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene?
1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene has a molecular weight of 124.18 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-oxabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 139242868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).