NP-MRD: Showing NP-Card for 3-Cyclohexyldodecane (NP0085506)

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Record Information

Version

2.0

Created at

2022-04-29 06:00:35 UTC

Updated at

2022-04-29 06:00:36 UTC

NP-MRD ID

NP0085506

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Cyclohexyldodecane

Description

3-Cyclohexyldodecane, also known as 9-cyclohexyl-eicosane, belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). 3-Cyclohexyldodecane is possibly neutral. Outside of the human body, 3-Cyclohexyldodecane has been detected, but not quantified in, alcoholic beverages. 3-Cyclohexyldodecane is found in Panax quinquefolium . This could make 3-cyclohexyldodecane a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
    7.3229    0.0283    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032   -0.8573    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -0.0667   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.9891   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.1394   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.8929   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -1.4280    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -0.4478    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.6512    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    0.5050    1.3675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3654    1.9456    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    2.1859    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -0.3204    0.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2519    0.1073   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    0.6139   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045   -0.0896   -1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.4915   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090   -0.9224    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2954    0.6872   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272    0.6315    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168   -0.6183   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912   -1.7331   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139   -1.1572    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    0.2255   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    0.8152    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -1.8872   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -1.1905    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    0.2132   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    0.7623   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -0.4033   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -1.8339   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -2.0471    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -2.2382    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -0.0217    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -1.0698    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    1.3181    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    1.4040    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.0705    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    2.3554    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    2.5590    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    3.2443    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    2.2083    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    1.5005    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -1.2741    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -0.7428   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    0.8818   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.4491   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    1.7379   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291    0.6275   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -0.9515   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273    0.2634    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777   -1.3759   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -2.0706    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0043   -0.7318    1.6820 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  6
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
M  END


  Mrv0541 05061309052D          

 18 18  0  0  0  0            999 V2000
    2.8997    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    6.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    6.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4389    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    6.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    5.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0242    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    5.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224    4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371    3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2408    4.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353    4.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085506

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(CC)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H36/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h17-18H,3-16H2,1-2H3

> <INCHI_KEY>
ZDMYCNLANBQLOI-UHFFFAOYSA-N

> <FORMULA>
C18H36

> <MOLECULAR_WEIGHT>
252.4784

> <EXACT_MASS>
252.281701152

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39829347292772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecan-3-ylcyclohexane

> <ALOGPS_LOGP>
8.42

> <JCHEM_LOGP>
7.687136832666665

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
82.71319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecan-3-ylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.413  11.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.099  11.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.892  11.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.619  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.482  11.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.591  10.139   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.071  10.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.181   9.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.579   6.082   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.660   9.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.948   7.577   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.099   5.655   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.770   8.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.839   8.644   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.989   6.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.249   9.285   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.359   8.217   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   17                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10   12   13                                                       
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   18                                                       
CONECT   17    4   14   18                                                  
CONECT   18   15   16   17                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Value	Source
(1-Ethyldecyl)cyclohexane	HMDB
(1-Ethyldecyl)cyclohexane, 9ci	HMDB
9-Cyclohexyl-eicosane	HMDB
9-Cyclohexyleicosane	HMDB
Cyclohexane, 1-ethyldecyl	HMDB

Chemical Formula

C₁₈H₃₆

Average Mass

252.4784 Da

Monoisotopic Mass

252.28170 Da

IUPAC Name

dodecan-3-ylcyclohexane

Traditional Name

dodecan-3-ylcyclohexane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(CC)C1CCCCC1

InChI Identifier

InChI=1S/C18H36/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h17-18H,3-16H2,1-2H3

InChI Key

ZDMYCNLANBQLOI-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panax quinquefolius	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Cycloalkanes

Direct Parent

Cycloalkanes

Alternative Parents

Not Available

Substituents

Cycloalkane
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	8.42	ALOGPS
logP	7.69	ChemAxon
logS	-7.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	82.71 m³·mol⁻¹	ChemAxon
Polarizability	35.4 Å³	ChemAxon
Number of Rings	1	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

HMDB0036345

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015216

KNApSAcK ID

Not Available

Chemspider ID

457322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

524423

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Cyclohexyldodecane (NP0085506)

MOL for NP0085506 (3-Cyclohexyldodecane)

3D MOL for NP0085506 (3-Cyclohexyldodecane)

3D SDF for NP0085506 (3-Cyclohexyldodecane)

3D-SDF for NP0085506 (3-Cyclohexyldodecane)

PDB for NP0085506 (3-Cyclohexyldodecane)

3D PDB for NP0085506 (3-Cyclohexyldodecane)

SMILES for NP0085506 (3-Cyclohexyldodecane)

INCHI for NP0085506 (3-Cyclohexyldodecane)

Structure for NP0085506 (3-Cyclohexyldodecane)

3D Structure for NP0085506 (3-Cyclohexyldodecane)