[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate

C22H24O4 — CID 144833669

IUPAC[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)OC(C)C(C)(C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H24O4/c1-14-6-8-18(9-7-14)20(24)22(4,5)16(3)26-21(25)19-12-10-17(11-13-19)15(2)23/h6-13,16H,1-5H3
InChIKeyHLTSYIOTPHCEAM-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.65
Rot. Bonds6

About [3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate

[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate (PubChem CID 144833669) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is [3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate.

Molecular Properties

Compound Name[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate
PubChem CID144833669
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)OC(C)C(C)(C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H24O4/c1-14-6-8-18(9-7-14)20(24)22(4,5)16(3)26-21(25)19-12-10-17(11-13-19)15(2)23/h6-13,16H,1-5H3
InChIKeyHLTSYIOTPHCEAM-UHFFFAOYSA-N
XLogP4.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate?
The IUPAC name of [3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate (CID 144833669) is [3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate.
What is the SMILES notation for [3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate?
The canonical SMILES for [3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate is CC(=O)c1ccc(C(=O)OC(C)C(C)(C)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate?
The InChIKey is HLTSYIOTPHCEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-14-6-8-18(9-7-14)20(24)22(4,5)16(3)26-21(25)19-12-10-17(11-13-19)15(2)23/h6-13,16H,1-5H3.
What are the key properties of [3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate?
[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate has a molecular weight of 352.43 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate is sourced from PubChem (CID 144833669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).