4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

C9H14O2 — CID 25121

IUPAC4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)CC(=O)C2OC2(C)C1
InChIInChI=1S/C9H14O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h7H,4-5H2,1-3H3
InChIKeyROTNQFPVXVZSRL-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.53
Rot. Bonds

About 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 25121) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID25121
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)CC(=O)C2OC2(C)C1
InChIInChI=1S/C9H14O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h7H,4-5H2,1-3H3
InChIKeyROTNQFPVXVZSRL-UHFFFAOYSA-N
XLogP1.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 25121) is 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one is CC1(C)CC(=O)C2OC2(C)C1.
What is the InChIKey of 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is ROTNQFPVXVZSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h7H,4-5H2,1-3H3.
What are the key properties of 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 25121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).