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Showing NP-Card for 2-ethyl-1,1,3-trimethylcyclohexane (NP0179911)

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Record Information
Version2.0
Created at2022-09-03 18:10:55 UTC
Updated at2022-09-03 18:10:55 UTC
NP-MRD IDNP0179911
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-ethyl-1,1,3-trimethylcyclohexane
Description2-Ethyl-1,1,3-trimethylcyclohexane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). 2-ethyl-1,1,3-trimethylcyclohexane is found in Passiflora edulis. 2-Ethyl-1,1,3-trimethylcyclohexane is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0179911 (2-ethyl-1,1,3-trimethylcyclohexane)


  Mrv1533004191513272D          

 11 11  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.1434   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0179911 (2-ethyl-1,1,3-trimethylcyclohexane)

     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.2236   -1.2781    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -1.2459   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.2686   -0.6399 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8764    1.1339   -0.3997 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6363    2.0577   -1.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    1.7997    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    1.7517    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    0.4395    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -0.6614    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -1.5341    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -1.6111   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.3650    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -1.3916    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -2.1548    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -2.2643   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -0.9402   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -0.2959   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    1.1138   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.3793   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    2.8850   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    1.4273   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    2.8800    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    1.4312    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    2.1241    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    2.5641   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.5945   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.0915    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -2.5615    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.0576    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -1.6517    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -1.9598   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -2.4291   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -1.0028   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  6
  4 18  1  1
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
Download

3D SDF for NP0179911 (2-ethyl-1,1,3-trimethylcyclohexane)


  Mrv1533004191513272D          

 11 11  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.1434   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H22/c1-5-10-9(2)7-6-8-11(10,3)4/h9-10H,5-8H2,1-4H3

> <INCHI_KEY>
WBGMHYJBJYDLTE-UHFFFAOYSA-N

> <FORMULA>
C11H22

> <MOLECULAR_WEIGHT>
154.297

> <EXACT_MASS>
154.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
20.447168979827552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-1,1,3-trimethylcyclohexane

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
4.273085063999999

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.3279

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1,1,3-trimethylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0179911 (2-ethyl-1,1,3-trimethylcyclohexane)

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PDB for NP0179911 (2-ethyl-1,1,3-trimethylcyclohexane)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   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
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0179911 (2-ethyl-1,1,3-trimethylcyclohexane)
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SMILES for NP0179911 (2-ethyl-1,1,3-trimethylcyclohexane)
CCC1C(C)CCCC1(C)C
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INCHI for NP0179911 (2-ethyl-1,1,3-trimethylcyclohexane)
InChI=1S/C11H22/c1-5-10-9(2)7-6-8-11(10,3)4/h9-10H,5-8H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H22
Average Mass154.2970 Da
Monoisotopic Mass154.17215 Da
IUPAC Name2-ethyl-1,1,3-trimethylcyclohexane
Traditional Name2-ethyl-1,1,3-trimethylcyclohexane
CAS Registry NumberNot Available
SMILES
CCC1C(C)CCCC1(C)C
InChI Identifier
InChI=1S/C11H22/c1-5-10-9(2)7-6-8-11(10,3)4/h9-10H,5-8H2,1-4H3
InChI KeyWBGMHYJBJYDLTE-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
Passiflora edulisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassCycloalkanes  
Direct ParentCycloalkanes  
Alternative ParentsNot Available
Substituents
  • Cycloalkane
    • 

  • 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
logP5.37ALOGPS
logP4.27ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.33 m³·mol⁻¹ChemAxon
Polarizability20.45 ųChemAxon
Number of Rings1ChemAxon
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 Compound549923  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]