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Showing NP-Card for 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene (NP0336008)

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Record Information
Version2.0
Created at2024-09-11 04:17:58 UTC
Updated at2024-09-11 04:17:59 UTC
NP-MRD IDNP0336008
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene
Description1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene, also known as 1,12-diphenoxydodecane, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene has been detected, but not quantified in, nuts. This could make 1,1'-[1,12-dodecanediylbis(oxy)]bisbenzene a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336008 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)


  Mrv0541 05061311232D          

 26 27  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
M  END
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3D MOL for NP0336008 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

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3D SDF for NP0336008 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)

  Mrv0541 05061311232D          

 26 27  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O2/c1(3-5-7-15-21-25-23-17-11-9-12-18-23)2-4-6-8-16-22-26-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2

> <INCHI_KEY>
MGDFXJZWAHCAMS-UHFFFAOYSA-N

> <FORMULA>
C24H34O2

> <MOLECULAR_WEIGHT>
354.5256

> <EXACT_MASS>
354.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.286997042905284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(12-phenoxydodecyl)oxy]benzene

> <ALOGPS_LOGP>
8.85

> <JCHEM_LOGP>
7.593495887333334

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.538964253420429

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
109.3914

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(12-phenoxydodecyl)oxy]benzene

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336008 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)
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PDB for NP0336008 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)
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      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9   11   12                                                       
CONECT   10   13   14                                                       
CONECT   11    9   17                                                       
CONECT   12    9   18                                                       
CONECT   13   10   19                                                       
CONECT   14   10   20                                                       
CONECT   15    7   21                                                       
CONECT   16    8   22                                                       
CONECT   17   11   23                                                       
CONECT   18   12   23                                                       
CONECT   19   13   24                                                       
CONECT   20   14   24                                                       
CONECT   21   15   25                                                       
CONECT   22   16   26                                                       
CONECT   23   17   18   25                                                  
CONECT   24   19   20   26                                                  
CONECT   25   21   23                                                       
CONECT   26   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

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3D PDB for NP0336008 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)
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SMILES for NP0336008 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)
C(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1
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INCHI for NP0336008 (1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene)
InChI=1S/C24H34O2/c1(3-5-7-15-21-25-23-17-11-9-12-18-23)2-4-6-8-16-22-26-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2
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Synonyms
ValueSource
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene, 9ciHMDB
1,12-DiphenoxydodecaneHMDB
Chemical FormulaC24H34O2
Average Mass354.5256 Da
Monoisotopic Mass354.25588 Da
IUPAC Name[(12-phenoxydodecyl)oxy]benzene
Traditional Name[(12-phenoxydodecyl)oxy]benzene
CAS Registry NumberNot Available
SMILES
C(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1
InChI Identifier
InChI=1S/C24H34O2/c1(3-5-7-15-21-25-23-17-11-9-12-18-23)2-4-6-8-16-22-26-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2
InChI KeyMGDFXJZWAHCAMS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassNot Available
Direct ParentPhenol ethers  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP8.85ALOGPS
logP7.59ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity109.39 m³·mol⁻¹ChemAxon
Polarizability45.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039760  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019408  
KNApSAcK IDNot Available
Chemspider ID9226381  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11051218  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available