4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane

C9H16O — CID 20735906

IUPAC4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane
SMILESCC12COC(C1)C(C)(C)C2
InChIInChI=1S/C9H16O/c1-8(2)5-9(3)4-7(8)10-6-9/h7H,4-6H2,1-3H3
InChIKeyXVVYATYHFHWCAG-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds

About 4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane

4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane (PubChem CID 20735906) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane
PubChem CID20735906
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane
SMILESCC12COC(C1)C(C)(C)C2
InChIInChI=1S/C9H16O/c1-8(2)5-9(3)4-7(8)10-6-9/h7H,4-6H2,1-3H3
InChIKeyXVVYATYHFHWCAG-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of 4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane (CID 20735906) is 4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane is CC12COC(C1)C(C)(C)C2.
What is the InChIKey of 4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is XVVYATYHFHWCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(2)5-9(3)4-7(8)10-6-9/h7H,4-6H2,1-3H3.
What are the key properties of 4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane?
4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane has a molecular weight of 140.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 20735906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).