7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate

C11H18O3 — CID 59735527

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C11H18O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9/h7-10H,3-6H2,1-2H3
InChIKeyQETSLHLZMHCLOU-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.75
Rot. Bonds3

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate (PubChem CID 59735527) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate
PubChem CID59735527
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C11H18O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9/h7-10H,3-6H2,1-2H3
InChIKeyQETSLHLZMHCLOU-UHFFFAOYSA-N
XLogP1.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.75
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 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate (CID 59735527) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate is CC(C)C(=O)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate?
The InChIKey is QETSLHLZMHCLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate has a molecular weight of 198.26 g/mol, XLogP of 1.75, 3 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-3-ylmethyl 2-methylpropanoate is sourced from PubChem (CID 59735527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).