tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate

C15H26O3 — CID 176921623

IUPACtert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate
SMILESCC(C)(C)OC(=O)C(C(=O)CC1CC1)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-14(2,3)12(11(16)9-10-7-8-10)13(17)18-15(4,5)6/h10,12H,7-9H2,1-6H3
InChIKeyLOSZZVCIGPIPFG-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate

tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate (PubChem CID 176921623) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate
PubChem CID176921623
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nametert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate
SMILESCC(C)(C)OC(=O)C(C(=O)CC1CC1)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-14(2,3)12(11(16)9-10-7-8-10)13(17)18-15(4,5)6/h10,12H,7-9H2,1-6H3
InChIKeyLOSZZVCIGPIPFG-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate 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 tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate?
The IUPAC name of tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate (CID 176921623) is tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate.
What is the SMILES notation for tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate?
The canonical SMILES for tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate is CC(C)(C)OC(=O)C(C(=O)CC1CC1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate?
The InChIKey is LOSZZVCIGPIPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-14(2,3)12(11(16)9-10-7-8-10)13(17)18-15(4,5)6/h10,12H,7-9H2,1-6H3.
What are the key properties of tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate?
tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate has a molecular weight of 254.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyclopropylacetyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 176921623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).