methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate

C13H16O3 — CID 18948507

IUPACmethyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)C(C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-13(2,12(15)16-3)9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyURQVZWRPBWMSEG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.46
Rot. Bonds4

About methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate

methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate (PubChem CID 18948507) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
PubChem CID18948507
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)C(C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-13(2,12(15)16-3)9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyURQVZWRPBWMSEG-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate 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

3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
methyl 2-hydroxy-2-methyl-4-phenylpent-4-enoate
CID 102353733
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
CID 20642468
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
CID 101241068
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate
CID 134947277

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate (CID 18948507) is methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate is COC(=O)C(C)(C)CC(=O)c1ccccc1.
What is the InChIKey of methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate?
The InChIKey is URQVZWRPBWMSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2,12(15)16-3)9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate?
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 18948507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).