diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate

C21H30O5 — CID 11325940

IUPACdiethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H30O5/c1-7-25-19(23)18(20(24)26-8-2)14(3)13-17(22)15-9-11-16(12-10-15)21(4,5)6/h9-12,14,18H,7-8,13H2,1-6H3
InChIKeyHPSRSJGRGVPXFX-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.94
Rot. Bonds8

About diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate

diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate (PubChem CID 11325940) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate
PubChem CID11325940
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namediethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H30O5/c1-7-25-19(23)18(20(24)26-8-2)14(3)13-17(22)15-9-11-16(12-10-15)21(4,5)6/h9-12,14,18H,7-8,13H2,1-6H3
InChIKeyHPSRSJGRGVPXFX-UHFFFAOYSA-N
XLogP3.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[4-(2-bromophenyl)-4-oxobutan-2-yl]propanedioate
CID 134999759
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
1-(4-tert-butylphenyl)-2-methylpentan-1-one
CID 43160032
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948
1-(4-tert-butylphenyl)-2-propoxyethanone
CID 62548710
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198
diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
CID 168863829
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate (CID 11325940) is diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)CC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate?
The InChIKey is HPSRSJGRGVPXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-7-25-19(23)18(20(24)26-8-2)14(3)13-17(22)15-9-11-16(12-10-15)21(4,5)6/h9-12,14,18H,7-8,13H2,1-6H3.
What are the key properties of diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate?
diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate has a molecular weight of 362.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(4-tert-butylphenyl)-4-oxobutan-2-yl]propanedioate is sourced from PubChem (CID 11325940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).