1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene

C12H20O — CID 59483265

IUPAC1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCCC12OC(C)C(C(C)=C1C)C2C
InChIInChI=1S/C12H20O/c1-6-12-8(3)7(2)11(9(12)4)10(5)13-12/h9-11H,6H2,1-5H3
InChIKeyXOBWRBWGFGUKAJ-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.16
Rot. Bonds1

About 1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene

1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene (PubChem CID 59483265) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene
PubChem CID59483265
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCCC12OC(C)C(C(C)=C1C)C2C
InChIInChI=1S/C12H20O/c1-6-12-8(3)7(2)11(9(12)4)10(5)13-12/h9-11H,6H2,1-5H3
InChIKeyXOBWRBWGFGUKAJ-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.16
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 1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene (CID 59483265) is 1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene is CCC12OC(C)C(C(C)=C1C)C2C.
What is the InChIKey of 1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene?
The InChIKey is XOBWRBWGFGUKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-6-12-8(3)7(2)11(9(12)4)10(5)13-12/h9-11H,6H2,1-5H3.
What are the key properties of 1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene?
1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene has a molecular weight of 180.29 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5,6,7-tetramethyl-2-oxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 59483265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).