methyl 3-methyl-4-oxo-4-phenylbutanoate

C12H14O3 — CID 10774657

IUPACmethyl 3-methyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyWKBUKVZRIZUQKG-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.07
Rot. Bonds4

About methyl 3-methyl-4-oxo-4-phenylbutanoate

methyl 3-methyl-4-oxo-4-phenylbutanoate (PubChem CID 10774657) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 3-methyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxo-4-phenylbutanoate
PubChem CID10774657
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 3-methyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyWKBUKVZRIZUQKG-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
CID 67451053
methyl 3-benzamidobutanoate
CID 10857046
methyl 5-oxo-5-phenyl-4-(propan-2-ylamino)pentanoate
CID 82347400
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
3-(methoxymethylamino)-2-methyl-1-phenylpropan-1-one
CID 119081869
methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate
CID 57140075

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl 3-methyl-4-oxo-4-phenylbutanoate (CID 10774657) is methyl 3-methyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 3-methyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 3-methyl-4-oxo-4-phenylbutanoate is COC(=O)CC(C)C(=O)c1ccccc1.
What is the InChIKey of methyl 3-methyl-4-oxo-4-phenylbutanoate?
The InChIKey is WKBUKVZRIZUQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(8-11(13)15-2)12(14)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 3-methyl-4-oxo-4-phenylbutanoate?
methyl 3-methyl-4-oxo-4-phenylbutanoate has a molecular weight of 206.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 10774657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).