1-(3,5-dibromophenyl)hex-5-en-1-one

C12H12Br2O — CID 107976917

IUPAC1-(3,5-dibromophenyl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H12Br2O/c1-2-3-4-5-12(15)9-6-10(13)8-11(14)7-9/h2,6-8H,1,3-5H2
InChIKeyIRBAMIBIYRBKNO-UHFFFAOYSA-N
MW332.04 g/mol
LogP4.75
Rot. Bonds5

About 1-(3,5-dibromophenyl)hex-5-en-1-one

1-(3,5-dibromophenyl)hex-5-en-1-one (PubChem CID 107976917) has the molecular formula C12H12Br2O and a molecular weight of 332.04 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)hex-5-en-1-one
PubChem CID107976917
Molecular FormulaC12H12Br2O
Molecular Weight332.04 g/mol
Exact Mass329.93
IUPAC Name1-(3,5-dibromophenyl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H12Br2O/c1-2-3-4-5-12(15)9-6-10(13)8-11(14)7-9/h2,6-8H,1,3-5H2
InChIKeyIRBAMIBIYRBKNO-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.04
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-N-methyl-N-pent-4-enylbenzamide
CID 103908739
1-pyrimidin-5-ylhex-5-en-1-one
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1-(4-tert-butylphenyl)hex-5-en-1-one
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1-(4-amino-3-fluorophenyl)hex-5-en-1-one
CID 116547272
1-(2-bromo-5-fluorophenyl)hex-5-en-1-one
CID 114974818
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(5-iodothiophen-3-yl)oct-7-en-1-one
CID 107011173
1-(3-amino-5-bromophenyl)decan-1-one
CID 116597038
non-8-en-4-one
CID 11137251
1-(furan-3-yl)oct-7-en-1-one
CID 107008234
1-(4-amino-3-bromophenyl)pent-4-en-1-one
CID 116582002

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)hex-5-en-1-one?
The IUPAC name of 1-(3,5-dibromophenyl)hex-5-en-1-one (CID 107976917) is 1-(3,5-dibromophenyl)hex-5-en-1-one.
What is the SMILES notation for 1-(3,5-dibromophenyl)hex-5-en-1-one?
The canonical SMILES for 1-(3,5-dibromophenyl)hex-5-en-1-one is C=CCCCC(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 1-(3,5-dibromophenyl)hex-5-en-1-one?
The InChIKey is IRBAMIBIYRBKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O/c1-2-3-4-5-12(15)9-6-10(13)8-11(14)7-9/h2,6-8H,1,3-5H2.
What are the key properties of 1-(3,5-dibromophenyl)hex-5-en-1-one?
1-(3,5-dibromophenyl)hex-5-en-1-one has a molecular weight of 332.04 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)hex-5-en-1-one is sourced from PubChem (CID 107976917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).