8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane

C9H14O — CID 91447527

IUPAC8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane
SMILESCC1(C)C2CCC13OC3C2
InChIInChI=1S/C9H14O/c1-8(2)6-3-4-9(8)7(5-6)10-9/h6-7H,3-5H2,1-2H3
InChIKeyGDXCGTBDNXDLQS-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.96
Rot. Bonds

About 8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane

8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane (PubChem CID 91447527) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane.

Molecular Properties

Compound Name8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane
PubChem CID91447527
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane
SMILESCC1(C)C2CCC13OC3C2
InChIInChI=1S/C9H14O/c1-8(2)6-3-4-9(8)7(5-6)10-9/h6-7H,3-5H2,1-2H3
InChIKeyGDXCGTBDNXDLQS-UHFFFAOYSA-N
XLogP1.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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 8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane?
The IUPAC name of 8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane (CID 91447527) is 8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane.
What is the SMILES notation for 8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane?
The canonical SMILES for 8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane is CC1(C)C2CCC13OC3C2.
What is the InChIKey of 8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane?
The InChIKey is GDXCGTBDNXDLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-8(2)6-3-4-9(8)7(5-6)10-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane?
8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane has a molecular weight of 138.21 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-oxatricyclo[3.2.1.01,3]octane is sourced from PubChem (CID 91447527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).