6,8-dibromotridecan-7-one

C13H24Br2O — CID 87601388

IUPAC6,8-dibromotridecan-7-one
SMILESCCCCCC(Br)C(=O)C(Br)CCCCC
InChIInChI=1S/C13H24Br2O/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyRWFVFZBDDGFBKE-UHFFFAOYSA-N
MW356.14 g/mol
LogP5.24
Rot. Bonds10

About 6,8-dibromotridecan-7-one

6,8-dibromotridecan-7-one (PubChem CID 87601388) has the molecular formula C13H24Br2O and a molecular weight of 356.14 g/mol. Its IUPAC name is 6,8-dibromotridecan-7-one.

Molecular Properties

Compound Name6,8-dibromotridecan-7-one
PubChem CID87601388
Molecular FormulaC13H24Br2O
Molecular Weight356.14 g/mol
Exact Mass354.02
IUPAC Name6,8-dibromotridecan-7-one
SMILESCCCCCC(Br)C(=O)C(Br)CCCCC
InChIInChI=1S/C13H24Br2O/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyRWFVFZBDDGFBKE-UHFFFAOYSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.14
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 87909572
2-bromododecanoate
CID 18519641
(2S)-2-bromohexadecanoyl chloride
CID 129383045
22,24-di(henicosyl)pentatetracontan-23-one
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9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
methyl (2S)-2-bromotetradecanoate
CID 95858647
octyl 2-bromododecanoate
CID 146451299
(2R)-2-bromo-9,10-ditritiohexadecanoic acid
CID 165357798
2-bromohexanoic acid;ethane
CID 88646283

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromotridecan-7-one?
The IUPAC name of 6,8-dibromotridecan-7-one (CID 87601388) is 6,8-dibromotridecan-7-one.
What is the SMILES notation for 6,8-dibromotridecan-7-one?
The canonical SMILES for 6,8-dibromotridecan-7-one is CCCCCC(Br)C(=O)C(Br)CCCCC.
What is the InChIKey of 6,8-dibromotridecan-7-one?
The InChIKey is RWFVFZBDDGFBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24Br2O/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 6,8-dibromotridecan-7-one?
6,8-dibromotridecan-7-one has a molecular weight of 356.14 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromotridecan-7-one is sourced from PubChem (CID 87601388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).