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Showing NP-Card for (E)-4-Undecene (NP0338112)

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Record Information
Version2.0
Created at2024-09-11 13:53:31 UTC
Updated at2024-09-11 13:53:32 UTC
NP-MRD IDNP0338112
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-4-Undecene
Description(E)-4-Undecene, also known as trans-4-undecene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, (e)-4-undecene is considered to be a hydrocarbon lipid molecule (E)-4-Undecene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338112 ((E)-4-Undecene)


  Mrv0541 05061305482D          

 11 10  0  0  0  0            999 V2000
    7.4763   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for NP0338112 ((E)-4-Undecene)

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3D SDF for NP0338112 ((E)-4-Undecene)

  Mrv0541 05061305482D          

 11 10  0  0  0  0            999 V2000
    7.4763   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C\CCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+

> <INCHI_KEY>
JABYJIQOLGWMQW-VQHVLOKHSA-N

> <FORMULA>
C11H22

> <MOLECULAR_WEIGHT>
154.2924

> <EXACT_MASS>
154.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.900677377747364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-undec-4-ene

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
4.9920595610000005

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
53.529799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-undecene, (E)-

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338112 ((E)-4-Undecene)
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PDB for NP0338112 ((E)-4-Undecene)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.956  -8.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.622  -7.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.622  -5.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

Download
3D PDB for NP0338112 ((E)-4-Undecene)
Download
SMILES for NP0338112 ((E)-4-Undecene)
CCCCCC\C=C\CCC
Download
INCHI for NP0338112 ((E)-4-Undecene)
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
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View in JSmol
Synonyms
ValueSource
(4E)-4-UndeceneHMDB
trans-4-UndeceneHMDB
Chemical FormulaC11H22
Average Mass154.2924 Da
Monoisotopic Mass154.17215 Da
IUPAC Name(4E)-undec-4-ene
Traditional Name4-undecene, (E)-
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C\CCC
InChI Identifier
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
InChI KeyJABYJIQOLGWMQW-VQHVLOKHSA-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 unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassUnsaturated aliphatic hydrocarbons  
Direct ParentUnsaturated aliphatic hydrocarbons  
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Alkene
    • 

  • Acyclic olefin
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP5.91ALOGPS
logP4.99ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.53 m³·mol⁻¹ChemAxon
Polarizability21.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031205  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003227  
KNApSAcK IDNot Available
Chemspider ID4513469  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5358315  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available