[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate

C24H30O3 — CID 174387260

IUPAC[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate
SMILESCc1cc(C)c(C(=O)C(OC(=O)C(C)Cc2ccccc2)C(C)C)c(C)c1
InChIInChI=1S/C24H30O3/c1-15(2)23(22(25)21-17(4)12-16(3)13-18(21)5)27-24(26)19(6)14-20-10-8-7-9-11-20/h7-13,15,19,23H,14H2,1-6H3
InChIKeyLXSCVXTYFIJALU-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.24
Rot. Bonds7

About [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate

[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate (PubChem CID 174387260) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate
PubChem CID174387260
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate
SMILESCc1cc(C)c(C(=O)C(OC(=O)C(C)Cc2ccccc2)C(C)C)c(C)c1
InChIInChI=1S/C24H30O3/c1-15(2)23(22(25)21-17(4)12-16(3)13-18(21)5)27-24(26)19(6)14-20-10-8-7-9-11-20/h7-13,15,19,23H,14H2,1-6H3
InChIKeyLXSCVXTYFIJALU-UHFFFAOYSA-N
XLogP5.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate?
The IUPAC name of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate (CID 174387260) is [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate.
What is the SMILES notation for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate?
The canonical SMILES for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate is Cc1cc(C)c(C(=O)C(OC(=O)C(C)Cc2ccccc2)C(C)C)c(C)c1.
What is the InChIKey of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate?
The InChIKey is LXSCVXTYFIJALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-15(2)23(22(25)21-17(4)12-16(3)13-18(21)5)27-24(26)19(6)14-20-10-8-7-9-11-20/h7-13,15,19,23H,14H2,1-6H3.
What are the key properties of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate?
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate has a molecular weight of 366.50 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate is sourced from PubChem (CID 174387260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).