tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate

C11H18O3 — CID 54050780

IUPACtert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate
SMILESCC1CC1C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O3/c1-7-5-8(7)9(12)6-10(13)14-11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyLSSFSWPYCNKQPJ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate

tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate (PubChem CID 54050780) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate
PubChem CID54050780
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate
SMILESCC1CC1C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O3/c1-7-5-8(7)9(12)6-10(13)14-11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyLSSFSWPYCNKQPJ-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5R)-5-methyl-3-oxooctanoate
CID 11651332
Ethyl 4-cyclopropyl-3-oxobutanoate
CID 21099281
Methyl 3-(2-methylcyclopropyl)-3-oxopropanoate
CID 130037392
tert-Butyl b-oxo-cyclohexanepropanoate
CID 14315994
tert-Butyl 2-acetylhexanoate
CID 24977487
Tert-butyl 2-methyl-3-oxohexanoate
CID 14967608
Ethyl 2-acetyl-4-cyclopropyl-4-oxobutanoate
CID 137698583
tert-Butyl 2-oxocyclohexane-1-carboxylate
CID 12431017
Ethyl 4-ethyl-3-oxooctanoate
CID 13027977
Ethyl 4-methyl-3-oxoheptanoate
CID 14400116
Ethyl 2-cyclopropanecarbonylbutanoate
CID 61685374
tert-Butyl 2-oxocycloheptane-1-carboxylate
CID 71396509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate (CID 54050780) is tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate is CC1CC1C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate?
The InChIKey is LSSFSWPYCNKQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-5-8(7)9(12)6-10(13)14-11(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate?
tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate is sourced from PubChem (CID 54050780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).