Np mrd loader

Showing NP-Card for cyclohexene, 1-ethenyl- (NP0222021)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-05 23:44:46 UTC
Updated at2022-09-05 23:44:46 UTC
NP-MRD IDNP0222021
Secondary Accession NumbersNone
Natural Product Identification
Common Namecyclohexene, 1-ethenyl-
DescriptionVinylcyclohexene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. cyclohexene, 1-ethenyl- is found in Helianthus tuberosus. cyclohexene, 1-ethenyl- was first documented in 2022 (PMID: 35386089). Based on a literature review a small amount of articles have been published on Vinylcyclohexene (PMID: 35975202) (PMID: 35902381) (PMID: 35794872) (PMID: 35565665).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0222021 (cyclohexene, 1-ethenyl-)


  Mrv1652309062201442D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
Download

3D MOL for NP0222021 (cyclohexene, 1-ethenyl-)

Download
3D SDF for NP0222021 (cyclohexene, 1-ethenyl-)

  Mrv1652309062201442D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CC1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2,6H,1,3-5,7H2

> <INCHI_KEY>
SDRZFSPCVYEJTP-UHFFFAOYSA-N

> <FORMULA>
C8H12

> <MOLECULAR_WEIGHT>
108.184

> <EXACT_MASS>
108.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.629633745624988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethenylcyclohex-1-ene

> <JCHEM_LOGP>
2.6894322836666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
37.649699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexene, 1-ethenyl-

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0222021 (cyclohexene, 1-ethenyl-)
Download
PDB for NP0222021 (cyclohexene, 1-ethenyl-)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

Download
3D PDB for NP0222021 (cyclohexene, 1-ethenyl-)
Download
SMILES for NP0222021 (cyclohexene, 1-ethenyl-)
C=CC1=CCCCC1
Download
INCHI for NP0222021 (cyclohexene, 1-ethenyl-)
InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2,6H,1,3-5,7H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC8H12
Average Mass108.1840 Da
Monoisotopic Mass108.09390 Da
IUPAC Name1-ethenylcyclohex-1-ene
Traditional Namecyclohexene, 1-ethenyl-
CAS Registry NumberNot Available
SMILES
C=CC1=CCCCC1
InChI Identifier
InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2,6H,1,3-5,7H2
InChI KeySDRZFSPCVYEJTP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Helianthus tuberosusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassBranched unsaturated hydrocarbons  
Direct ParentBranched unsaturated hydrocarbons  
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
    • 

  • Cycloalkene
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.65 m³·mol⁻¹ChemAxon
Polarizability13.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0244016  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16546  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Vinylcyclohexene  
METLIN IDNot Available
PubChem Compound17497  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Miao Y, Wan W, Zhu K, Pan M, Zhao X, Ma B, Wei Q: Effects of 4-vinylcyclohexene diepoxide on the cell cycle, apoptosis, and steroid hormone secretion of goat ovarian granulosa cells. In Vitro Cell Dev Biol Anim. 2022 Mar;58(3):220-231. doi: 10.1007/s11626-022-00663-0. Epub 2022 Apr 6. [PubMed:35386089  ] 
  2. Sheshpari S, Shahnazi M, Ahmadian S, Nouri M, Mesgari Abbasi M, Beheshti R, Rahbarghazi R, Honaramooz A, Mahdipour M: Intra-ovarian injection of bone marrow-derived c-Kit(+) cells for ovarian rejuvenation in menopausal rats. Bioimpacts. 2022;12(4):325-335. doi: 10.34172/bi.2021.23499. Epub 2021 Sep 25. [PubMed:35975202  ] 
  3. Lin ZI, Tsai HL, Liu GL, Lu XH, Cheng PW, Chi PL, Wang CK, Tsai TH, Wang CC, Yang JHC, Ko BT, Chen CK: Preparation of CO(2) -Based Cationic Polycarbonate/Polyacrylonitrile Nanofibers with an Optimal Fibrous Microstructure for Antibacterial Applications. Macromol Biosci. 2022 Oct;22(10):e2200178. doi: 10.1002/mabi.202200178. Epub 2022  Aug 8. [PubMed:35902381  ] 
  4. Vrontou S, Bedecarrats A, Wei X, Ayodeji M, Brassai A, Molnar L, Mody I: Altered brain rhythms and behaviour in the accelerated ovarian failure mouse model of human menopause. Brain Commun. 2022 Jun 22;4(4):fcac166. doi: 10.1093/braincomms/fcac166.  eCollection 2022. [PubMed:35794872  ] 
  5. Pontifex MG, Martinsen A, Saleh RNM, Harden G, Fox C, Muller M, Vauzour D, Minihane AM: DHA-Enriched Fish Oil Ameliorates Deficits in Cognition Associated with Menopause and the APOE4 Genotype in Rodents. Nutrients. 2022 Apr 19;14(9):1698. doi: 10.3390/nu14091698. [PubMed:35565665  ] 
  6. LOTUS database [Link]