NP-MRD: Showing NP-Card for (1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one (NP0200721)

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Record Information

Version

2.0

Created at

2022-09-04 19:37:31 UTC

Updated at

2022-09-04 19:37:32 UTC

NP-MRD ID

NP0200721

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one

Description

(1E,4R)-1,2,4-tribromo-1-chlorooct-1-en-3-one belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. (1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one is found in Bonnemaisonia asparagoides. Based on a literature review very few articles have been published on (1E,4R)-1,2,4-tribromo-1-chlorooct-1-en-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       8.621   4.977   0.000  0.00  0.00          Br+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      11.288   4.977   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      13.956   3.437   0.000  0.00  0.00          Cl+0
HETATM   13 Br   UNK     0      12.622   1.127   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈H₁₀Br₃ClO

Average Mass

397.3300 Da

Monoisotopic Mass

393.79703 Da

IUPAC Name

(1E,4R)-1,2,4-tribromo-1-chlorooct-1-en-3-one

Traditional Name

(1E,4R)-1,2,4-tribromo-1-chlorooct-1-en-3-one

CAS Registry Number

Not Available

SMILES

CCCC[C@@H](Br)C(=O)C(\Br)=C(\Cl)Br

InChI Identifier

InChI=1S/C8H10Br3ClO/c1-2-3-4-5(9)7(13)6(10)8(11)12/h5H,2-4H2,1H3/b8-6-/t5-/m1/s1

InChI Key

NMYLZTSOXQKMNR-JVMJCINISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bonnemaisonia asparagoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-branched alpha,beta-unsaturated ketones

Alternative Parents

Substituents

Alpha-branched alpha,beta-unsaturated-ketone
Alpha-haloketone
Acryloyl-group
Enone
Vinylogous halide
Ketone
Chloroalkene
Vinyl bromide
Vinyl chloride
Vinyl halide
Bromoalkene
Haloalkene
Organobromide
Organohalogen compound
Organochloride
Alkyl bromide
Alkyl halide
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.02	ChemAxon
pKa (Strongest Acidic)	17.22	ChemAxon
pKa (Strongest Basic)	-7.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.41 m³·mol⁻¹	ChemAxon
Polarizability	26.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163031894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one (NP0200721)

MOL for NP0200721 ((1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one)

3D MOL for NP0200721 ((1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one)

3D SDF for NP0200721 ((1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one)

3D-SDF for NP0200721 ((1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one)

PDB for NP0200721 ((1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one)

3D PDB for NP0200721 ((1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one)

SMILES for NP0200721 ((1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one)

INCHI for NP0200721 ((1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one)

Structure for NP0200721 ((1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one)

3D Structure for NP0200721 ((1e,4r)-1,2,4-tribromo-1-chlorooct-1-en-3-one)