7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate

C12H20O3 — CID 131972315

IUPAC7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CCCC2OC12
InChIInChI=1S/C12H20O3/c1-3-8(2)12(13)14-7-9-5-4-6-10-11(9)15-10/h8-11H,3-7H2,1-2H3
InChIKeyDUHPRDIZNQEOHR-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds4

About 7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate

7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate (PubChem CID 131972315) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate
PubChem CID131972315
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CCCC2OC12
InChIInChI=1S/C12H20O3/c1-3-8(2)12(13)14-7-9-5-4-6-10-11(9)15-10/h8-11H,3-7H2,1-2H3
InChIKeyDUHPRDIZNQEOHR-UHFFFAOYSA-N
XLogP2.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.14
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-2-ylmethyl 2-methylbutanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate (CID 131972315) is 7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate is CCC(C)C(=O)OCC1CCCC2OC12.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate?
The InChIKey is DUHPRDIZNQEOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-8(2)12(13)14-7-9-5-4-6-10-11(9)15-10/h8-11H,3-7H2,1-2H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate?
7-oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate has a molecular weight of 212.29 g/mol, XLogP of 2.14, 4 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-2-ylmethyl 2-methylbutanoate is sourced from PubChem (CID 131972315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).