ethane;7-oxabicyclo[4.1.0]hept-2-ene

C8H14O — CID 90871260

IUPACethane;7-oxabicyclo[4.1.0]hept-2-ene
SMILESC1=CC2OC2CC1.CC
InChIInChI=1S/C6H8O.C2H6/c1-2-4-6-5(3-1)7-6;1-2/h1,3,5-6H,2,4H2;1-2H3
InChIKeyWHZLBLKVWGXWEL-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.13
Rot. Bonds

About ethane;7-oxabicyclo[4.1.0]hept-2-ene

ethane;7-oxabicyclo[4.1.0]hept-2-ene (PubChem CID 90871260) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is ethane;7-oxabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Nameethane;7-oxabicyclo[4.1.0]hept-2-ene
PubChem CID90871260
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Nameethane;7-oxabicyclo[4.1.0]hept-2-ene
SMILESC1=CC2OC2CC1.CC
InChIInChI=1S/C6H8O.C2H6/c1-2-4-6-5(3-1)7-6;1-2/h1,3,5-6H,2,4H2;1-2H3
InChIKeyWHZLBLKVWGXWEL-UHFFFAOYSA-N
XLogP2.13
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.13
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 ethane;7-oxabicyclo[4.1.0]hept-2-ene?
The IUPAC name of ethane;7-oxabicyclo[4.1.0]hept-2-ene (CID 90871260) is ethane;7-oxabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for ethane;7-oxabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for ethane;7-oxabicyclo[4.1.0]hept-2-ene is C1=CC2OC2CC1.CC.
What is the InChIKey of ethane;7-oxabicyclo[4.1.0]hept-2-ene?
The InChIKey is WHZLBLKVWGXWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O.C2H6/c1-2-4-6-5(3-1)7-6;1-2/h1,3,5-6H,2,4H2;1-2H3.
What are the key properties of ethane;7-oxabicyclo[4.1.0]hept-2-ene?
ethane;7-oxabicyclo[4.1.0]hept-2-ene has a molecular weight of 126.20 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-oxabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 90871260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).