6-(2-bromo-4,5-dimethylphenyl)octan-3-one

C16H23BrO — CID 83921876

IUPAC6-(2-bromo-4,5-dimethylphenyl)octan-3-one
SMILESCCC(=O)CCC(CC)c1cc(C)c(C)cc1Br
InChIInChI=1S/C16H23BrO/c1-5-13(7-8-14(18)6-2)15-9-11(3)12(4)10-16(15)17/h9-10,13H,5-8H2,1-4H3
InChIKeyBYBUWUMIUNSYOH-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.32
Rot. Bonds6

About 6-(2-bromo-4,5-dimethylphenyl)octan-3-one

6-(2-bromo-4,5-dimethylphenyl)octan-3-one (PubChem CID 83921876) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 6-(2-bromo-4,5-dimethylphenyl)octan-3-one.

Molecular Properties

Compound Name6-(2-bromo-4,5-dimethylphenyl)octan-3-one
PubChem CID83921876
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name6-(2-bromo-4,5-dimethylphenyl)octan-3-one
SMILESCCC(=O)CCC(CC)c1cc(C)c(C)cc1Br
InChIInChI=1S/C16H23BrO/c1-5-13(7-8-14(18)6-2)15-9-11(3)12(4)10-16(15)17/h9-10,13H,5-8H2,1-4H3
InChIKeyBYBUWUMIUNSYOH-UHFFFAOYSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(4-methoxy-2,5-dimethylphenyl)octan-3-one
CID 83927787
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one
CID 83940950
6-(2-fluoro-4,5-dimethoxyphenyl)octan-3-one
CID 83922709
6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one
CID 83939309
6-(2,5-dimethoxyphenyl)octan-3-one
CID 83938220
6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
CID 83937736
6-phenyloctan-3-one
CID 83936524
6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one
CID 83941200
1-(2-bromo-4,5-dimethylphenyl)butan-1-ol
CID 83988264
6-(5-methylthiophen-2-yl)octan-3-one
CID 83929256
5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one
CID 83925872

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4,5-dimethylphenyl)octan-3-one?
The IUPAC name of 6-(2-bromo-4,5-dimethylphenyl)octan-3-one (CID 83921876) is 6-(2-bromo-4,5-dimethylphenyl)octan-3-one.
What is the SMILES notation for 6-(2-bromo-4,5-dimethylphenyl)octan-3-one?
The canonical SMILES for 6-(2-bromo-4,5-dimethylphenyl)octan-3-one is CCC(=O)CCC(CC)c1cc(C)c(C)cc1Br.
What is the InChIKey of 6-(2-bromo-4,5-dimethylphenyl)octan-3-one?
The InChIKey is BYBUWUMIUNSYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-5-13(7-8-14(18)6-2)15-9-11(3)12(4)10-16(15)17/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 6-(2-bromo-4,5-dimethylphenyl)octan-3-one?
6-(2-bromo-4,5-dimethylphenyl)octan-3-one has a molecular weight of 311.26 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4,5-dimethylphenyl)octan-3-one is sourced from PubChem (CID 83921876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).