3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C9H12O3 — CID 73202540

IUPAC3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(C)(C)C2OC2C1=O
InChIInChI=1S/C9H12O3/c1-9(2)4-5(11-3)6(10)7-8(9)12-7/h4,7-8H,1-3H3
InChIKeyJQXZAMCOBBZVLZ-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.89
Rot. Bonds1

About 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 73202540) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID73202540
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1=CC(C)(C)C2OC2C1=O
InChIInChI=1S/C9H12O3/c1-9(2)4-5(11-3)6(10)7-8(9)12-7/h4,7-8H,1-3H3
InChIKeyJQXZAMCOBBZVLZ-UHFFFAOYSA-N
XLogP0.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Dichloromethyl-5,6-epoxy-2-methoxy-4-methyl-2-cyclohexenone
CID 592733
3-Ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione
CID 54369437
(1R,6R)-3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 15946312
5-(Chloromethyl)-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101665402
5,5-Dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 130027563
3-Methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 163055508

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 73202540) is 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1=CC(C)(C)C2OC2C1=O.
What is the InChIKey of 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is JQXZAMCOBBZVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)4-5(11-3)6(10)7-8(9)12-7/h4,7-8H,1-3H3.
What are the key properties of 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 73202540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).