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Showing NP-Card for 2-methyl-1-pentene (NP0269812)

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Record Information
Version2.0
Created at2022-09-08 15:25:03 UTC
Updated at2022-09-08 15:25:03 UTC
NP-MRD IDNP0269812
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methyl-1-pentene
Description2-Methyl-1-pentene 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. 2-Methyl-1-pentene is possibly neutral. 2-methyl-1-pentene is found in Basella alba. 2-methyl-1-pentene was first documented in 2004 (PMID: 15116927). An alkene that is pent-1-ene carrying a methyl group at position 2 (PMID: 21386193) (PMID: 17002399).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0269812 (2-methyl-1-pentene)


  Mrv1533004201504282D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0269812 (2-methyl-1-pentene)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.9594    0.9994    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334   -0.1254    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -1.0999    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.5778   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.3274   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    0.6060    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    1.7206    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    1.2073    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.6101    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.7728   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -0.5325    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -1.5353   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.8381   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    1.2720   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348   -0.1992   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    0.2254    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    1.7100    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    0.2230   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  6 16  1  0
  6 17  1  0
  6 18  1  0
  5 14  1  0
  5 15  1  0
  4 12  1  0
  4 13  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  1  7  1  0
  1  8  1  0
M  END
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3D SDF for NP0269812 (2-methyl-1-pentene)


  Mrv1533004201504282D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3

> <INCHI_KEY>
WWUVJRULCWHUSA-UHFFFAOYSA-N

> <FORMULA>
C6H12

> <MOLECULAR_WEIGHT>
84.162

> <EXACT_MASS>
84.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.318090436661397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpent-1-ene

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.6259425129999996

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.1333

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-pentene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0269812 (2-methyl-1-pentene)

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PDB for NP0269812 (2-methyl-1-pentene)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0269812 (2-methyl-1-pentene)
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SMILES for NP0269812 (2-methyl-1-pentene)
CCCC(C)=C
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INCHI for NP0269812 (2-methyl-1-pentene)
InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3
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View in JSmol
Synonyms
ValueSource
2-Methyl-pentene-1ChEBI
2-MethylpenteneChEBI
4-Methyl-4-penteneChEBI
Chemical FormulaC6H12
Average Mass84.1620 Da
Monoisotopic Mass84.09390 Da
IUPAC Name2-methylpent-1-ene
Traditional Name2-methyl-1-pentene
CAS Registry NumberNot Available
SMILES
CCCC(C)=C
InChI Identifier
InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3
InChI KeyWWUVJRULCWHUSA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Basella albaLOTUS 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
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Alkene
    • 

  • Acyclic olefin
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.42ALOGPS
logP2.63ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.13 m³·mol⁻¹ChemAxon
Polarizability11.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12986  
PDB IDNot Available
ChEBI ID141562  
Good Scents IDNot Available
References
General References
  1. Ligor T, Ligor M, Amann A, Ager C, Bachler M, Dzien A, Buszewski B: The analysis of healthy volunteers' exhaled breath by the use of solid-phase microextraction and GC-MS. J Breath Res. 2008 Dec;2(4):046006. doi: 10.1088/1752-7155/2/4/046006. Epub 2008  Oct 15. [PubMed:21386193  ] 
  2. Slomkiewicz PM: Determination of the adsorption model of alkenes and alcohols on sulfonic copolymer by inverse gas chromatography. J Chromatogr A. 2004 Apr 23;1034(1-2):169-74. doi: 10.1016/j.chroma.2004.01.036. [PubMed:15116927  ] 
  3. Suzuki Y, Yasumoto T, Mashima K, Okuda J: Hafnocene catalysts for selective propylene oligomerization: efficient synthesis of 4-methyl-1-pentene by beta-methyl transfer. J Am Chem Soc. 2006 Oct 4;128(39):13017-25. doi: 10.1021/ja063717g. [PubMed:17002399  ] 
  4. LOTUS database [Link]