2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate

C12H20O3 — CID 538935

IUPAC2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC2(C)OC2C1
InChIInChI=1S/C12H20O3/c1-8(13)14-11(2,3)9-5-6-12(4)10(7-9)15-12/h9-10H,5-7H2,1-4H3
InChIKeyZQUBQCGVEVKYNE-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds2

About 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate

2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate (PubChem CID 538935) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate
PubChem CID538935
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC2(C)OC2C1
InChIInChI=1S/C12H20O3/c1-8(13)14-11(2,3)9-5-6-12(4)10(7-9)15-12/h9-10H,5-7H2,1-4H3
InChIKeyZQUBQCGVEVKYNE-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate?
The IUPAC name of 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate (CID 538935) is 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate.
What is the SMILES notation for 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate?
The canonical SMILES for 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate is CC(=O)OC(C)(C)C1CCC2(C)OC2C1.
What is the InChIKey of 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate?
The InChIKey is ZQUBQCGVEVKYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(13)14-11(2,3)9-5-6-12(4)10(7-9)15-12/h9-10H,5-7H2,1-4H3.
What are the key properties of 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate?
2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate 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 2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl acetate is sourced from PubChem (CID 538935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).