4-ethyl-2-oxatricyclo[3.2.1.01,3]octane

C9H14O — CID 54420561

IUPAC4-ethyl-2-oxatricyclo[3.2.1.01,3]octane
SMILESCCC1C2CCC3(C2)OC13
InChIInChI=1S/C9H14O/c1-2-7-6-3-4-9(5-6)8(7)10-9/h6-8H,2-5H2,1H3
InChIKeyCTCFNKPBPBCKJY-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.96
Rot. Bonds1

About 4-ethyl-2-oxatricyclo[3.2.1.01,3]octane

4-ethyl-2-oxatricyclo[3.2.1.01,3]octane (PubChem CID 54420561) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 4-ethyl-2-oxatricyclo[3.2.1.01,3]octane.

Molecular Properties

Compound Name4-ethyl-2-oxatricyclo[3.2.1.01,3]octane
PubChem CID54420561
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name4-ethyl-2-oxatricyclo[3.2.1.01,3]octane
SMILESCCC1C2CCC3(C2)OC13
InChIInChI=1S/C9H14O/c1-2-7-6-3-4-9(5-6)8(7)10-9/h6-8H,2-5H2,1H3
InChIKeyCTCFNKPBPBCKJY-UHFFFAOYSA-N
XLogP1.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-oxatricyclo[3.2.1.01,3]octane?
The IUPAC name of 4-ethyl-2-oxatricyclo[3.2.1.01,3]octane (CID 54420561) is 4-ethyl-2-oxatricyclo[3.2.1.01,3]octane.
What is the SMILES notation for 4-ethyl-2-oxatricyclo[3.2.1.01,3]octane?
The canonical SMILES for 4-ethyl-2-oxatricyclo[3.2.1.01,3]octane is CCC1C2CCC3(C2)OC13.
What is the InChIKey of 4-ethyl-2-oxatricyclo[3.2.1.01,3]octane?
The InChIKey is CTCFNKPBPBCKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-2-7-6-3-4-9(5-6)8(7)10-9/h6-8H,2-5H2,1H3.
What are the key properties of 4-ethyl-2-oxatricyclo[3.2.1.01,3]octane?
4-ethyl-2-oxatricyclo[3.2.1.01,3]octane has a molecular weight of 138.21 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-oxatricyclo[3.2.1.01,3]octane is sourced from PubChem (CID 54420561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).