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Showing NP-Card for hexane, 3-ethyl-2-methyl- (NP0149006)

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Record Information
Version2.0
Created at2022-09-02 04:50:06 UTC
Updated at2022-09-02 04:50:06 UTC
NP-MRD IDNP0149006
Secondary Accession NumbersNone
Natural Product Identification
Common Namehexane, 3-ethyl-2-methyl-
Description3-Ethyl-2-methylhexane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. hexane, 3-ethyl-2-methyl- is found in Plakortis angulospiculatus. Based on a literature review very few articles have been published on 3-Ethyl-2-methylhexane.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0149006 (hexane, 3-ethyl-2-methyl-)


  Mrv1652309022206502D          

  9  8  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    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
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0149006 (hexane, 3-ethyl-2-methyl-)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    2.9023   -1.1643    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.0472    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -0.5154    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805    0.4097    0.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3865    1.5556   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    2.5747   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -0.3160   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -1.1367   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -1.1629    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -2.0907    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.9823    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -1.2498   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.7989    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    0.4484    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -1.2523    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -1.1608   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.8617    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    2.1356   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    1.2274   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    3.6254   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    2.4446   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    2.5353    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    0.4312   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -2.1548   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -0.6316   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -1.2615   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -1.0660    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -2.2339    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.7167    1.8406 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
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END
Download

3D SDF for NP0149006 (hexane, 3-ethyl-2-methyl-)


  Mrv1652309022206502D          

  9  8  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    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
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    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
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20/c1-5-7-9(6-2)8(3)4/h8-9H,5-7H2,1-4H3

> <INCHI_KEY>
MVLOWDRGPHBNNF-UHFFFAOYSA-N

> <FORMULA>
C9H20

> <MOLECULAR_WEIGHT>
128.259

> <EXACT_MASS>
128.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
17.714689512950585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-methylhexane

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.1497447503333325

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.1064

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexane, 3-ethyl-2-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0149006 (hexane, 3-ethyl-2-methyl-)

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PDB for NP0149006 (hexane, 3-ethyl-2-methyl-)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   0.206   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       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977  -4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0149006 (hexane, 3-ethyl-2-methyl-)
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SMILES for NP0149006 (hexane, 3-ethyl-2-methyl-)
CCCC(CC)C(C)C
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INCHI for NP0149006 (hexane, 3-ethyl-2-methyl-)
InChI=1S/C9H20/c1-5-7-9(6-2)8(3)4/h8-9H,5-7H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H20
Average Mass128.2590 Da
Monoisotopic Mass128.15650 Da
IUPAC Name3-ethyl-2-methylhexane
Traditional Namehexane, 3-ethyl-2-methyl-
CAS Registry NumberNot Available
SMILES
CCCC(CC)C(C)C
InChI Identifier
InChI=1S/C9H20/c1-5-7-9(6-2)8(3)4/h8-9H,5-7H2,1-4H3
InChI KeyMVLOWDRGPHBNNF-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
Plakortis angulospiculatusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassAlkanes  
Direct ParentBranched alkanes  
Alternative ParentsNot Available
Substituents
  • Branched alkane
    • 

  • 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
logP4.94ALOGPS
logP4.15ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.11 m³·mol⁻¹ChemAxon
Polarizability17.71 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 ID77647  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86067  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]