7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate

C12H20O3 — CID 174909794

IUPAC7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC12CCCCC1O2
InChIInChI=1S/C12H20O3/c1-11(2,3)10(13)14-8-12-7-5-4-6-9(12)15-12/h9H,4-8H2,1-3H3
InChIKeyFTXFSBKRLCGMAD-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds2

About 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate

7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate (PubChem CID 174909794) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate
PubChem CID174909794
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC12CCCCC1O2
InChIInChI=1S/C12H20O3/c1-11(2,3)10(13)14-8-12-7-5-4-6-9(12)15-12/h9H,4-8H2,1-3H3
InChIKeyFTXFSBKRLCGMAD-UHFFFAOYSA-N
XLogP2.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate 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 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate (CID 174909794) is 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC12CCCCC1O2.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate?
The InChIKey is FTXFSBKRLCGMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2,3)10(13)14-8-12-7-5-4-6-9(12)15-12/h9H,4-8H2,1-3H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate?
7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate has a molecular weight of 212.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174909794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).