1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one

C12H14Br2O2 — CID 21284639

IUPAC1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C12H14Br2O2/c1-2-3-4-5-11(15)8-6-9(13)12(16)10(14)7-8/h6-7,16H,2-5H2,1H3
InChIKeyMMVNJSDRAXLBPM-UHFFFAOYSA-N
MW350.05 g/mol
LogP4.68
Rot. Bonds5

About 1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one

1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one (PubChem CID 21284639) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is 1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one.

Molecular Properties

Compound Name1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one
PubChem CID21284639
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Name1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C12H14Br2O2/c1-2-3-4-5-11(15)8-6-9(13)12(16)10(14)7-8/h6-7,16H,2-5H2,1H3
InChIKeyMMVNJSDRAXLBPM-UHFFFAOYSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
1-(5-bromothiophen-3-yl)hexan-1-one
CID 105087588
1-(4-amino-3-bromophenyl)decan-1-one
CID 65426067
1-(5-bromothiophen-3-yl)heptan-1-one
CID 105086762
1-(3-amino-5-bromophenyl)decan-1-one
CID 116597038
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3-bromophenyl)dodecan-1-one
CID 146009457

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one?
The IUPAC name of 1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one (CID 21284639) is 1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one.
What is the SMILES notation for 1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one?
The canonical SMILES for 1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one is CCCCCC(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one?
The InChIKey is MMVNJSDRAXLBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-2-3-4-5-11(15)8-6-9(13)12(16)10(14)7-8/h6-7,16H,2-5H2,1H3.
What are the key properties of 1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one?
1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one has a molecular weight of 350.05 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one is sourced from PubChem (CID 21284639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).