1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one

C15H20Br2O — CID 81468373

IUPAC1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C15H20Br2O/c1-4-6-7-11(5-2)15(18)12-9-13(16)10(3)8-14(12)17/h8-9,11H,4-7H2,1-3H3
InChIKeyULBOMQNGPIMZPL-UHFFFAOYSA-N
MW376.13 g/mol
LogP5.92
Rot. Bonds6

About 1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one

1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one (PubChem CID 81468373) has the molecular formula C15H20Br2O and a molecular weight of 376.13 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one
PubChem CID81468373
Molecular FormulaC15H20Br2O
Molecular Weight376.13 g/mol
Exact Mass373.99
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C15H20Br2O/c1-4-6-7-11(5-2)15(18)12-9-13(16)10(3)8-14(12)17/h8-9,11H,4-7H2,1-3H3
InChIKeyULBOMQNGPIMZPL-UHFFFAOYSA-N
XLogP5.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.13
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one
CID 81468688
1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one
CID 81474226
N-(3-bromo-4-methylphenyl)-2-ethylhexanamide
CID 55223159
2-chloro-1-(2,5-dibromo-4-methylphenyl)propan-1-one
CID 81468478
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309437
1-(2-ethoxy-5-methylphenyl)-2-ethylhexan-1-one
CID 55196017
1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104518231
1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 81468584
1-(2-bromo-4,5-dimethylphenyl)pentan-1-one
CID 83949845
1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
CID 114970417
5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 69124413

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one (CID 81468373) is 1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one?
The InChIKey is ULBOMQNGPIMZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O/c1-4-6-7-11(5-2)15(18)12-9-13(16)10(3)8-14(12)17/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one?
1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one has a molecular weight of 376.13 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one is sourced from PubChem (CID 81468373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).