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

C22H26O3 — CID 18513773

IUPAC3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
SMILESCc1cccc(C)c1C(=O)C(C(=O)OCCC(C)C)c1ccccc1
InChIInChI=1S/C22H26O3/c1-15(2)13-14-25-22(24)20(18-11-6-5-7-12-18)21(23)19-16(3)9-8-10-17(19)4/h5-12,15,20H,13-14H2,1-4H3
InChIKeyIIAXPNAUKRKSFL-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.86
Rot. Bonds7

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

3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate (PubChem CID 18513773) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
PubChem CID18513773
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
SMILESCc1cccc(C)c1C(=O)C(C(=O)OCCC(C)C)c1ccccc1
InChIInChI=1S/C22H26O3/c1-15(2)13-14-25-22(24)20(18-11-6-5-7-12-18)21(23)19-16(3)9-8-10-17(19)4/h5-12,15,20H,13-14H2,1-4H3
InChIKeyIIAXPNAUKRKSFL-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.86
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

2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515031
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid
CID 141016753
butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 160851565
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513978
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515291
1-(2,6-dimethylphenyl)-2-phenyl-4-phosphorosobutan-1-one
CID 70014464
oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
CID 161323163
3-methylbutyl (2R)-2-[2-(diethylamino)ethylamino]-2-phenylacetate
CID 51590030
3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate
CID 40566071

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The IUPAC name of 3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate (CID 18513773) is 3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for 3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for 3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate is Cc1cccc(C)c1C(=O)C(C(=O)OCCC(C)C)c1ccccc1.
What is the InChIKey of 3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
The InChIKey is IIAXPNAUKRKSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-15(2)13-14-25-22(24)20(18-11-6-5-7-12-18)21(23)19-16(3)9-8-10-17(19)4/h5-12,15,20H,13-14H2,1-4H3.
What are the key properties of 3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate?
3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate has a molecular weight of 338.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 18513773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).