NP-MRD: Showing NP-Card for 4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene (NP0318218)

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Record Information

Version

2.0

Created at

2022-09-11 18:35:03 UTC

Updated at

2022-09-11 18:35:03 UTC

NP-MRD ID

NP0318218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene

Description

PC-2 belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom. 4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene is found in Flavoparmelia caperata and Plocamium cartilagineum. 4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene was first documented in 2022 (PMID: 35983845). Based on a literature review very few articles have been published on PC-2.

Structure

MOL 3D MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      -0.000  -4.620   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       2.324   3.490   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10    2                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃Cl₃

Average Mass

239.5600 Da

Monoisotopic Mass

238.00828 Da

IUPAC Name

4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene

Traditional Name

4,5-dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene

CAS Registry Number

Not Available

SMILES

CC1=C(CC(Cl)C(C)(Cl)C1)\C=C\Cl

InChI Identifier

InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,9H,5-6H2,1-2H3/b4-3+

InChI Key

LAOVFJOKZZYETK-ONEGZZNKSA-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
Flavoparmelia caperata	LOTUS Database	35616633
Plocamium cartilagineum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Vinyl halides

Sub Class

Vinyl chlorides

Direct Parent

Vinyl chlorides

Alternative Parents

Substituents

Chloroalkene
Haloalkene
Vinyl chloride
Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.5 m³·mol⁻¹	ChemAxon
Polarizability	23.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00015344

Chemspider ID

4572566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5458653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nohara A, Owaki N, Matsubayashi J, Katsube M, Imai H, Yoneyama A, Yamada S, Kanahashi T, Takakuwa T: Morphometric analysis of secondary palate development in human embryos. J Anat. 2022 Aug 19. doi: 10.1111/joa.13745. [PubMed:35983845 ]
LOTUS database [Link]

Showing NP-Card for 4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene (NP0318218)

MOL for NP0318218 (4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene)

3D MOL for NP0318218 (4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene)

3D SDF for NP0318218 (4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene)

3D-SDF for NP0318218 (4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene)

PDB for NP0318218 (4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene)

3D PDB for NP0318218 (4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene)

SMILES for NP0318218 (4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene)

INCHI for NP0318218 (4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene)

Structure for NP0318218 (4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene)

3D Structure for NP0318218 (4,5-dichloro-1-[(1e)-2-chloroethenyl]-2,4-dimethylcyclohex-1-ene)