1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene

C21H26O2 — CID 143426148

IUPAC1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene
SMILESCC(=O)c1ccccc1C(C)=O.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H16.C10H10O2/c1-9-5-7-10(8-6-9)11(2,3)4;1-7(11)9-5-3-4-6-10(9)8(2)12/h5-8H,1-4H3;3-6H,1-2H3
InChIKeyOCNUUAVWKZKECE-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.38
Rot. Bonds2

About 1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene

1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene (PubChem CID 143426148) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene
PubChem CID143426148
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene
SMILESCC(=O)c1ccccc1C(C)=O.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H16.C10H10O2/c1-9-5-7-10(8-6-9)11(2,3)4;1-7(11)9-5-3-4-6-10(9)8(2)12/h5-8H,1-4H3;3-6H,1-2H3
InChIKeyOCNUUAVWKZKECE-UHFFFAOYSA-N
XLogP5.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene?
The IUPAC name of 1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene (CID 143426148) is 1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene.
What is the SMILES notation for 1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene?
The canonical SMILES for 1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene is CC(=O)c1ccccc1C(C)=O.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene?
The InChIKey is OCNUUAVWKZKECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C10H10O2/c1-9-5-7-10(8-6-9)11(2,3)4;1-7(11)9-5-3-4-6-10(9)8(2)12/h5-8H,1-4H3;3-6H,1-2H3.
What are the key properties of 1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene?
1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene has a molecular weight of 310.44 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene is sourced from PubChem (CID 143426148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).