2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate

C21H24O3 — CID 18515031

IUPAC2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
SMILESCc1cccc(C)c1C(=O)C(C(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C21H24O3/c1-14(2)13-24-21(23)19(17-11-6-5-7-12-17)20(22)18-15(3)9-8-10-16(18)4/h5-12,14,19H,13H2,1-4H3
InChIKeyQSUCPQFQPNSOSW-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.47
Rot. Bonds6

About 2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate

2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate (PubChem CID 18515031) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
PubChem CID18515031
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
SMILESCc1cccc(C)c1C(=O)C(C(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C21H24O3/c1-14(2)13-24-21(23)19(17-11-6-5-7-12-17)20(22)18-15(3)9-8-10-16(18)4/h5-12,14,19H,13H2,1-4H3
InChIKeyQSUCPQFQPNSOSW-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513773
3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid
CID 141016753
2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515291
oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
CID 161323163
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
CID 158116368
2-methylpropyl 3-amino-2-phenylpropanoate
CID 62876752
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
methyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propanoate;phosphane
CID 157104777
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 160851565

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The IUPAC name of 2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate (CID 18515031) is 2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for 2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for 2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate is Cc1cccc(C)c1C(=O)C(C(=O)OCC(C)C)c1ccccc1.
What is the InChIKey of 2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The InChIKey is QSUCPQFQPNSOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-14(2)13-24-21(23)19(17-11-6-5-7-12-17)20(22)18-15(3)9-8-10-16(18)4/h5-12,14,19H,13H2,1-4H3.
What are the key properties of 2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate has a molecular weight of 324.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 18515031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).