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

C12H14O3 — CID 131854689

IUPACmethyl 3-methyl-4-oxo-3-phenylbutanoate
SMILESCOC(=O)CC(C)(C=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-12(9-13,8-11(14)15-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyMIPIMVLNEPISIM-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.71
Rot. Bonds4

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

methyl 3-methyl-4-oxo-3-phenylbutanoate (PubChem CID 131854689) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 3-methyl-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxo-3-phenylbutanoate
PubChem CID131854689
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 3-methyl-4-oxo-3-phenylbutanoate
SMILESCOC(=O)CC(C)(C=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-12(9-13,8-11(14)15-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyMIPIMVLNEPISIM-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-methyl-2-phenylbutanal
CID 88582805
acetic acid;2-methyl-2,3-diphenylpropanal
CID 174946322
methyl 3-chloro-3-(4-phenylphenyl)butanoate
CID 54379979
2-methyl-2-phenylbutanal;hydrochloride
CID 141064880
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
methyl 4-amino-3-methyl-3-(4-phenylphenyl)butanoate
CID 66096402
methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 125468078
(2S)-2-methyl-2-phenylpent-4-enal
CID 10866831
methyl 5-hydroxy-4-oxo-5,5-diphenylpentanoate
CID 11609089
2-formamido-2-methoxy-2-phenylacetic acid
CID 57133630
methyl 3-hydroxy-5-methyl-3-phenylhexanoate
CID 54095217
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
CID 11459248

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-oxo-3-phenylbutanoate?
The IUPAC name of methyl 3-methyl-4-oxo-3-phenylbutanoate (CID 131854689) is methyl 3-methyl-4-oxo-3-phenylbutanoate.
What is the SMILES notation for methyl 3-methyl-4-oxo-3-phenylbutanoate?
The canonical SMILES for methyl 3-methyl-4-oxo-3-phenylbutanoate is COC(=O)CC(C)(C=O)c1ccccc1.
What is the InChIKey of methyl 3-methyl-4-oxo-3-phenylbutanoate?
The InChIKey is MIPIMVLNEPISIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(9-13,8-11(14)15-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 3-methyl-4-oxo-3-phenylbutanoate?
methyl 3-methyl-4-oxo-3-phenylbutanoate has a molecular weight of 206.24 g/mol, XLogP of 1.71, 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-3-phenylbutanoate is sourced from PubChem (CID 131854689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).