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Showing NP-Card for 2,4-dimethylheptane (NP0240378)

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Record Information
Version2.0
Created at2022-09-07 00:11:30 UTC
Updated at2022-09-07 00:11:30 UTC
NP-MRD IDNP0240378
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-dimethylheptane
Description2,4-Dimethylhexane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2,4-dimethylhexane is considered to be a hydrocarbon lipid molecule. An alkane that is heptane in which a hydrogen has been replaced by a methyl group at positions 2 and 4. 2,4-dimethylheptane was first documented in 2008 (PMID: 21386193). 2,4-Dimethylhexane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 19743389) (PMID: 19025629) (PMID: 27392938) (PMID: 28507202).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0240378 (2,4-dimethylheptane)


  Mrv0541 01301516592D          

  9  8  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -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
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    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
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for NP0240378 (2,4-dimethylheptane)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3420    0.0229    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -0.2918    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    0.1571    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -0.1513   -0.9716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4073   -1.6422   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    0.4367   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    0.0882   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    0.8586   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    0.5115    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.1117    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.2589    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -0.5774    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    0.2298   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -1.3969   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    1.2478    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -0.3777    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    0.2872   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -2.1191   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -1.8910   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115   -2.0115   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    0.2062   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    1.5530   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -0.9803   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    0.5573    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    1.9340   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288    0.7246   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    0.9204    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.2482    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -0.3972    1.9540 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
  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  6
  5 18  1  0
  5 19  1  0
  5 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 NP0240378 (2,4-dimethylheptane)


  Mrv0541 01301516592D          

  9  8  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -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
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    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
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240378

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
AUKVIBNBLXQNIZ-UHFFFAOYSA-N

> <FORMULA>
C9H20

> <MOLECULAR_WEIGHT>
128.259

> <EXACT_MASS>
128.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
17.860776467591432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylheptane

> <ALOGPS_LOGP>
5.13

> <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>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane, 2,4-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0240378 (2,4-dimethylheptane)

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PDB for NP0240378 (2,4-dimethylheptane)
HEADER    PROTEIN                                 30-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-15         0                                  
HETATM    1  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.025  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.357  -0.206   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      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    1    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8    9                                                       
CONECT    8    2    3    7                                                  
CONECT    9    4    6    7                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0240378 (2,4-dimethylheptane)
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SMILES for NP0240378 (2,4-dimethylheptane)
CCCC(C)CC(C)C
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INCHI for NP0240378 (2,4-dimethylheptane)
InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/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 Name2,4-dimethylheptane
Traditional Nameheptane, 2,4-dimethyl-
CAS Registry NumberNot Available
SMILES
CCCC(C)CC(C)C
InChI Identifier
InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3
InChI KeyAUKVIBNBLXQNIZ-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 OriginNot Available
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 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
logP5.13ALOGPS
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
Polarizability17.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0062017  
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 Compound16656  
PDB IDNot Available
ChEBI ID141558  
Good Scents IDNot Available
References
General References
  1. Yoshida T: Approach to estimation of absorption of aliphatic hydrocarbons diffusing from interior materials in an automobile cabin by inhalation toxicokinetic analysis in rats. J Appl Toxicol. 2010 Jan;30(1):42-52. doi: 10.1002/jat.1470. [PubMed:19743389  ] 
  2. 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  ] 
  3. Filipiak W, Sponring A, Mikoviny T, Ager C, Schubert J, Miekisch W, Amann A, Troppmair J: Release of volatile organic compounds (VOCs) from the lung cancer cell line CALU-1 in vitro. Cancer Cell Int. 2008 Nov 24;8:17. doi: 10.1186/1475-2867-8-17. [PubMed:19025629  ] 
  4. Micheluz A, Manente S, Rovea M, Slanzi D, Varese GC, Ravagnan G, Formenton G: Detection of volatile metabolites of moulds isolated from a contaminated library. J Microbiol Methods. 2016 Sep;128:34-41. doi: 10.1016/j.mimet.2016.07.004. Epub  2016 Jul 5. [PubMed:27392938  ] 
  5. Tang H, Lu Y, Zhang L, Wu Z, Hou X, Xia H: Determination of volatile organic compounds exhaled by cell lines derived from hematological malignancies. Biosci Rep. 2017 Jun 21;37(3):BSR20170106. doi: 10.1042/BSR20170106. Print 2017  Jun 30. [PubMed:28507202  ] 
  6. LOTUS database [Link]