NP-MRD: Showing NP-Card for 4,6-dimethyldodecane (NP0304315)

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Record Information

Version

2.0

Created at

2022-09-10 19:19:34 UTC

Updated at

2022-09-10 19:19:34 UTC

NP-MRD ID

NP0304315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,6-dimethyldodecane

Description

4,6-Dimethyldodecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 4,6-dimethyldodecane is considered to be a hydrocarbon lipid molecule. 4,6-Dimethyldodecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
    5.3224   -1.4634    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817   -0.1473    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.2642    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -0.7489    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -0.3806   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.9168   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    1.3510   -1.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7417    2.6709   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    0.3191   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104   -0.3846   -0.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8583   -1.3811   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    0.5387    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -0.0001    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -0.9841    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.2405    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -1.8182    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -1.4019    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -0.1570    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.6335    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    1.2389    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    0.3725   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -1.7222    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -0.9473    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -1.1851   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -0.3562   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.8912    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    1.7377   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.5830   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    2.9204    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    3.4726   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    2.8126   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -0.4452   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    0.7645   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -1.0494    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.2079   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -1.8340   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -0.8597   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.3702    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    1.1113   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    0.8884    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -0.3737    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344   -0.7741    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -0.9812   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -2.0140    1.0582 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  6
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242   3.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₃₀

Average Mass

198.3940 Da

Monoisotopic Mass

198.23475 Da

IUPAC Name

4,6-dimethyldodecane

Traditional Name

4,6-dimethyldodecane

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)CC(C)CCC

InChI Identifier

InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3

InChI Key

FNUQJWPIADDMRS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:84249 )
Hydrocarbons (LMFA11000691 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.72	ALOGPS
logP	6.37	ChemAxon
logS	-6.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	66.11 m³·mol⁻¹	ChemAxon
Polarizability	28.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062598

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

545627

PDB ID

Not Available

ChEBI ID

84249

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,6-dimethyldodecane (NP0304315)

MOL for NP0304315 (4,6-dimethyldodecane)

3D MOL for NP0304315 (4,6-dimethyldodecane)

3D SDF for NP0304315 (4,6-dimethyldodecane)

3D-SDF for NP0304315 (4,6-dimethyldodecane)

PDB for NP0304315 (4,6-dimethyldodecane)

3D PDB for NP0304315 (4,6-dimethyldodecane)

SMILES for NP0304315 (4,6-dimethyldodecane)

INCHI for NP0304315 (4,6-dimethyldodecane)

Structure for NP0304315 (4,6-dimethyldodecane)

3D Structure for NP0304315 (4,6-dimethyldodecane)