(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate

C9H12O4 — CID 13228610

IUPAC(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate
SMILESCC(=O)OC1OC(=O)C2C1C2(C)C
InChIInChI=1S/C9H12O4/c1-4(10)12-8-6-5(7(11)13-8)9(6,2)3/h5-6,8H,1-3H3
InChIKeyJBQWSZJHDDIXBX-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.70
Rot. Bonds1

About (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate

(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate (PubChem CID 13228610) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate.

Molecular Properties

Compound Name(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate
PubChem CID13228610
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate
SMILESCC(=O)OC1OC(=O)C2C1C2(C)C
InChIInChI=1S/C9H12O4/c1-4(10)12-8-6-5(7(11)13-8)9(6,2)3/h5-6,8H,1-3H3
InChIKeyJBQWSZJHDDIXBX-UHFFFAOYSA-N
XLogP0.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate?
The IUPAC name of (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate (CID 13228610) is (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate.
What is the SMILES notation for (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate?
The canonical SMILES for (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate is CC(=O)OC1OC(=O)C2C1C2(C)C.
What is the InChIKey of (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate?
The InChIKey is JBQWSZJHDDIXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4(10)12-8-6-5(7(11)13-8)9(6,2)3/h5-6,8H,1-3H3.
What are the key properties of (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate?
(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate has a molecular weight of 184.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl) acetate is sourced from PubChem (CID 13228610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).