2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene

C12H20O — CID 3098033

IUPAC2,2,4,6-tetramethyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1C2CC(CC=C2C)C(O1)(C)C
InChIInChI=1S/C12H20O/c1-8-5-6-10-7-11(8)9(2)13-12(10,3)4/h5,9-11H,6-7H2,1-4H3
InChIKeyCBQGOGNKLHCXDV-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.40
Rot. Bonds

About 2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene

2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 3098033) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2,2,4,6-tetramethyl-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID3098033
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2,2,4,6-tetramethyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1C2CC(CC=C2C)C(O1)(C)C
InChIInChI=1S/C12H20O/c1-8-5-6-10-7-11(8)9(2)13-12(10,3)4/h5,9-11H,6-7H2,1-4H3
InChIKeyCBQGOGNKLHCXDV-UHFFFAOYSA-N
XLogP2.40
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity240

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of 2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene (CID 3098033) is 2,2,4,6-tetramethyl-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene is CC1C2CC(CC=C2C)C(O1)(C)C.
What is the InChIKey of 2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is CBQGOGNKLHCXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-8-5-6-10-7-11(8)9(2)13-12(10,3)4/h5,9-11H,6-7H2,1-4H3.
What are the key properties of 2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene?
2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 180.29 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 3098033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).