(5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate

C15H26O3 — CID 131972313

IUPAC(5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate
SMILESCCC1CCC(COC(=O)C(C)(C)CC)C2OC12
InChIInChI=1S/C15H26O3/c1-5-10-7-8-11(13-12(10)18-13)9-17-14(16)15(3,4)6-2/h10-13H,5-9H2,1-4H3
InChIKeyUQLUXGLTJDTVBD-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.17
Rot. Bonds5

About (5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate

(5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate (PubChem CID 131972313) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate
PubChem CID131972313
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate
SMILESCCC1CCC(COC(=O)C(C)(C)CC)C2OC12
InChIInChI=1S/C15H26O3/c1-5-10-7-8-11(13-12(10)18-13)9-17-14(16)15(3,4)6-2/h10-13H,5-9H2,1-4H3
InChIKeyUQLUXGLTJDTVBD-UHFFFAOYSA-N
XLogP3.17
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.17
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 (5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate (CID 131972313) is (5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate is CCC1CCC(COC(=O)C(C)(C)CC)C2OC12.
What is the InChIKey of (5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is UQLUXGLTJDTVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-10-7-8-11(13-12(10)18-13)9-17-14(16)15(3,4)6-2/h10-13H,5-9H2,1-4H3.
What are the key properties of (5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate?
(5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 254.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 131972313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).