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Showing NP-Card for 3-Methyl-4-ethylhexane (NP0046284)

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Record Information
Version1.0
Created at2022-03-17 19:55:33 UTC
Updated at2022-03-17 19:55:33 UTC
NP-MRD IDNP0046284
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-4-ethylhexane
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046284 (3-Methyl-4-ethylhexane)


  Mrv0541 02241221182D          

  9  8  0  0  0  0            999 V2000
    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
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -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
    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0046284 (3-Methyl-4-ethylhexane)

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3D SDF for NP0046284 (3-Methyl-4-ethylhexane)

  Mrv0541 02241221182D          

  9  8  0  0  0  0            999 V2000
    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
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -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
    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(CC)CC

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

> <INCHI_KEY>
OKCRKWVABWILDR-UHFFFAOYSA-N

> <FORMULA>
C9H20

> <MOLECULAR_WEIGHT>
128.2551

> <EXACT_MASS>
128.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.6891009077124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-4-methylhexane

> <ALOGPS_LOGP>
4.71

> <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

> <JCHEM_REFRACTIVITY>
43.106399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexane, 3-ethyl-4-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046284 (3-Methyl-4-ethylhexane)
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PDB for NP0046284 (3-Methyl-4-ethylhexane)
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       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977  -4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977  -1.334   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    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0046284 (3-Methyl-4-ethylhexane)
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SMILES for NP0046284 (3-Methyl-4-ethylhexane)
CCC(C)C(CC)CC
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INCHI for NP0046284 (3-Methyl-4-ethylhexane)
InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3
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SynonymsNot Available
Chemical FormulaC9H20
Average Mass128.2551 Da
Monoisotopic Mass128.15650 Da
IUPAC Name3-ethyl-4-methylhexane
Traditional Namehexane, 3-ethyl-4-methyl-
CAS Registry NumberNot Available
SMILES
CCC(C)C(CC)CC
InChI Identifier
InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3
InChI KeyOKCRKWVABWILDR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Fredy A. Van Wassenhove, Patrick J. Dirinck, Niceas M. Schamp, and Georges A. Vulsteke. Effect of...
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
logP4.71ALOGPS
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
Polarizability17.69 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 IDFDB003894  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18314  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available