6-(2,4-dibromophenoxy)hexan-3-one

C12H14Br2O2 — CID 106802046

IUPAC6-(2,4-dibromophenoxy)hexan-3-one
SMILESCCC(=O)CCCOc1ccc(Br)cc1Br
InChIInChI=1S/C12H14Br2O2/c1-2-10(15)4-3-7-16-12-6-5-9(13)8-11(12)14/h5-6,8H,2-4,7H2,1H3
InChIKeyYYLCCQBVISEEOX-UHFFFAOYSA-N
MW350.05 g/mol
LogP4.35
Rot. Bonds6

About 6-(2,4-dibromophenoxy)hexan-3-one

6-(2,4-dibromophenoxy)hexan-3-one (PubChem CID 106802046) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is 6-(2,4-dibromophenoxy)hexan-3-one.

Molecular Properties

Compound Name6-(2,4-dibromophenoxy)hexan-3-one
PubChem CID106802046
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Name6-(2,4-dibromophenoxy)hexan-3-one
SMILESCCC(=O)CCCOc1ccc(Br)cc1Br
InChIInChI=1S/C12H14Br2O2/c1-2-10(15)4-3-7-16-12-6-5-9(13)8-11(12)14/h5-6,8H,2-4,7H2,1H3
InChIKeyYYLCCQBVISEEOX-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dibromophenoxy)butan-2-one
CID 62038524
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
4-(2,4-dibromophenoxy)butanehydrazide
CID 63576618
2,4-dibromo-1-octoxybenzene
CID 101293529
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-[3-(4-bromophenoxy)propoxy]benzene
CID 59330867
2,4-dibromo-1-(5-chloropentoxy)benzene
CID 64718438
1,4-dibromo-2-[2-(2,4-dibromophenoxy)ethoxy]benzene
CID 59907339
6-(2-bromo-6-methoxyphenoxy)hexan-3-one
CID 106802157
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
CID 163273206
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dibromophenoxy)hexan-3-one?
The IUPAC name of 6-(2,4-dibromophenoxy)hexan-3-one (CID 106802046) is 6-(2,4-dibromophenoxy)hexan-3-one.
What is the SMILES notation for 6-(2,4-dibromophenoxy)hexan-3-one?
The canonical SMILES for 6-(2,4-dibromophenoxy)hexan-3-one is CCC(=O)CCCOc1ccc(Br)cc1Br.
What is the InChIKey of 6-(2,4-dibromophenoxy)hexan-3-one?
The InChIKey is YYLCCQBVISEEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-2-10(15)4-3-7-16-12-6-5-9(13)8-11(12)14/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 6-(2,4-dibromophenoxy)hexan-3-one?
6-(2,4-dibromophenoxy)hexan-3-one has a molecular weight of 350.05 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dibromophenoxy)hexan-3-one is sourced from PubChem (CID 106802046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).