methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate

C13H16O3 — CID 57437539

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

About methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate

methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate (PubChem CID 57437539) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
PubChem CID57437539
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)CC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-13(2,9-11(14)16-3)12(15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyUDNRPDRMUFPIPH-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

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Related Compounds

methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate
CID 71223794
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-one;hydrochloride
CID 21116615
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methoxymethane;methyl 4-hydroxy-5-oxo-4,5-diphenylpentanoate
CID 70602974
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
methyl (E)-3-phenylpent-3-enoate
CID 10012736
2-chloro-2-methoxy-1-phenylpropan-1-one
CID 89336045

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate (CID 57437539) is methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate is COC(=O)CC(C)(C)C(=O)c1ccccc1.
What is the InChIKey of methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate?
The InChIKey is UDNRPDRMUFPIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2,9-11(14)16-3)12(15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate?
methyl 3,3-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 3,3-dimethyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 57437539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).