1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene

C9H12O — CID 67212236

IUPAC1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene
SMILESCCC12CCC(C1)C1=C2O1
InChIInChI=1S/C9H12O/c1-2-9-4-3-6(5-9)7-8(9)10-7/h6H,2-5H2,1H3
InChIKeyVNAAPDMYRRJLRJ-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.44
Rot. Bonds1

About 1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene

1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene (PubChem CID 67212236) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene.

Molecular Properties

Compound Name1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene
PubChem CID67212236
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene
SMILESCCC12CCC(C1)C1=C2O1
InChIInChI=1S/C9H12O/c1-2-9-4-3-6(5-9)7-8(9)10-7/h6H,2-5H2,1H3
InChIKeyVNAAPDMYRRJLRJ-UHFFFAOYSA-N
XLogP2.44
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene?
The IUPAC name of 1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene (CID 67212236) is 1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene.
What is the SMILES notation for 1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene?
The canonical SMILES for 1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene is CCC12CCC(C1)C1=C2O1.
What is the InChIKey of 1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene?
The InChIKey is VNAAPDMYRRJLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-9-4-3-6(5-9)7-8(9)10-7/h6H,2-5H2,1H3.
What are the key properties of 1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene?
1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene has a molecular weight of 136.19 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene is sourced from PubChem (CID 67212236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).