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Showing NP-Card for Isobutylene-isoprene copolymer (NP0338550)

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Record Information
Version2.0
Created at2024-09-11 15:59:55 UTC
Updated at2024-09-11 15:59:56 UTC
NP-MRD IDNP0338550
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsobutylene-isoprene copolymer
DescriptionIsobutylene-isoprene copolymer 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. Isobutylene-isoprene copolymer is possibly neutral. Isobutylene-isoprene copolymer is a potentially toxic compound.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338550 (Isobutylene-isoprene copolymer)


  Mrv0541 02241221282D          

  9  7  0  0  0  0            999 V2000
   -1.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.0000    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
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for NP0338550 (Isobutylene-isoprene copolymer)

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3D SDF for NP0338550 (Isobutylene-isoprene copolymer)

  Mrv0541 02241221282D          

  9  7  0  0  0  0            999 V2000
   -1.0003    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.0000    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
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C.CC(=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8.C4H8/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;1H2,2-3H3

> <INCHI_KEY>
VHOQXEIFYTTXJU-UHFFFAOYSA-N

> <FORMULA>
C9H16

> <MOLECULAR_WEIGHT>
124.2233

> <EXACT_MASS>
124.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.5765817381686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbuta-1,3-diene; 2-methylprop-1-ene

> <JCHEM_LOGP>
1.8773858616666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.5764

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
isobutylene; isoprene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338550 (Isobutylene-isoprene copolymer)
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PDB for NP0338550 (Isobutylene-isoprene copolymer)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.867   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.533   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.800   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.134   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.533  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.624   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.854   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.624  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.314   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
CONECT    6    7                                                            
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   14    0
END

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3D PDB for NP0338550 (Isobutylene-isoprene copolymer)
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SMILES for NP0338550 (Isobutylene-isoprene copolymer)
CC(C)=C.CC(=C)C=C
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INCHI for NP0338550 (Isobutylene-isoprene copolymer)
InChI=1S/C5H8.C4H8/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;1H2,2-3H3
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Synonyms
ValueSource
1,3-Butadiene, 2-methyl-, polymer with 2-methyl-1-propeneHMDB
2-Methyl-1,3-butadiene polymer with 2-methyl-1-propeneHMDB
Butyl rubberHMDB, MeSH
Butyl rubber, brominatedHMDB
Chlorinated isobutylene, isoprene polymerHMDB
Isobutylene, isoprene polymer, brominatedHMDB
Isobutylene-isoprene copolymer, chlorinatedHMDB
Isobutylene/isoprene copolymerHMDB
Poly(isobutylene-CO-isoprene)HMDB
Chemical FormulaC9H16
Average Mass124.2233 Da
Monoisotopic Mass124.12520 Da
IUPAC Name2-methylbuta-1,3-diene; 2-methylprop-1-ene
Traditional Nameisobutylene; isoprene
CAS Registry NumberNot Available
SMILES
CC(C)=C.CC(=C)C=C
InChI Identifier
InChI=1S/C5H8.C4H8/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;1H2,2-3H3
InChI KeyVHOQXEIFYTTXJU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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
logP1.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.58 m³·mol⁻¹ChemAxon
Polarizability8.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032344  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009640  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62703  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available