1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene

C8H12O — CID 141194938

IUPAC1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC12C=CC(CC1)O2
InChIInChI=1S/C8H12O/c1-2-8-5-3-7(9-8)4-6-8/h3,5,7H,2,4,6H2,1H3
InChIKeySVQNHEFGNBEOTO-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.88
Rot. Bonds1

About 1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene

1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 141194938) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID141194938
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC12C=CC(CC1)O2
InChIInChI=1S/C8H12O/c1-2-8-5-3-7(9-8)4-6-8/h3,5,7H,2,4,6H2,1H3
InChIKeySVQNHEFGNBEOTO-UHFFFAOYSA-N
XLogP1.88
TPSA9.23 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'}

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Related Compounds

7-oxabicyclo[2.2.1]hept-2-ene-1-carbaldehyde
CID 87407117
[(1S,3R,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium
CID 7057353
[(1R,3S,5S)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium
CID 7057357
(1S,3S,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 7057356
4-ethyl-1-(hydroxymethyl)-10-oxa-4-azabicyclo[5.2.1]dec-8-ene-3,5-dione
CID 71270056
1-ethylbicyclo[2.2.2]octa-2,5-diene
CID 57181207
3,3,6-triethylcyclohexene
CID 154134813
1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 69026369
[3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexyl] propane-2-sulfonate
CID 87661266
(3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl-methylazanium;2-hydroxy-2-oxoacetate
CID 2755181
6-(2-aminoethyl)-2-ethyloxane-2,5-diol
CID 166879903
cis-(1S,2R)-1-ethylcyclobutane-1,2-diol
CID 102159302

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 141194938) is 1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene is CCC12C=CC(CC1)O2.
What is the InChIKey of 1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is SVQNHEFGNBEOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-8-5-3-7(9-8)4-6-8/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
1-ethyl-7-oxabicyclo[2.2.1]hept-2-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[2.2.1]hept-2-ene is sourced from PubChem (CID 141194938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).