NP-MRD: Showing NP-Card for 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene (NP0336911)

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Record Information

Version

2.0

Created at

2024-09-11 08:23:49 UTC

Updated at

2024-09-11 08:23:49 UTC

NP-MRD ID

NP0336911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene

Description

1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene, also known as brucine N-oxide or 1,11-diphenoxyundecane, 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'-[1,11-Undecanediylbis(oxy)]bisbenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene has been detected, but not quantified in, nuts. This could make 1,1'-[1,11-undecanediylbis(oxy)]bisbenzene a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061311232D          

 25 26  0  0  0  0            999 V2000
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    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
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336911

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1(2-4-6-14-20-24-22-16-10-8-11-17-22)3-5-7-15-21-25-23-18-12-9-13-19-23/h8-13,16-19H,1-7,14-15,20-21H2

> <INCHI_KEY>
ZPWUBAJYGXZRQA-UHFFFAOYSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.499

> <EXACT_MASS>
340.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.094923122530226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(11-phenoxyundecyl)oxy]benzene

> <ALOGPS_LOGP>
8.40

> <JCHEM_LOGP>
7.1489272223333336

> <ALOGPS_LOGS>
-7.33

> <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>
104.79040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(11-phenoxyundecyl)oxy]benzene

> <JCHEM_VEBER_RULE>
0

$$$$

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      20.005  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      28.007  16.170   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   14                                                       
CONECT    7    5   15                                                       
CONECT    8   10   11                                                       
CONECT    9   12   13                                                       
CONECT   10    8   16                                                       
CONECT   11    8   17                                                       
CONECT   12    9   18                                                       
CONECT   13    9   19                                                       
CONECT   14    6   20                                                       
CONECT   15    7   21                                                       
CONECT   16   10   22                                                       
CONECT   17   11   22                                                       
CONECT   18   12   23                                                       
CONECT   19   13   23                                                       
CONECT   20   14   24                                                       
CONECT   21   15   25                                                       
CONECT   22   16   17   24                                                  
CONECT   23   18   19   25                                                  
CONECT   24   20   22                                                       
CONECT   25   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene, 9ci	HMDB
1,11-Diphenoxyundecane	HMDB
Brucine N-oxide	HMDB
Brucine N-oxide hydrate	HMDB

Chemical Formula

C₂₃H₃₂O₂

Average Mass

340.4990 Da

Monoisotopic Mass

340.24023 Da

IUPAC Name

[(11-phenoxyundecyl)oxy]benzene

Traditional Name

[(11-phenoxyundecyl)oxy]benzene

CAS Registry Number

Not Available

SMILES

C(CCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1

InChI Identifier

InChI=1S/C23H32O2/c1(2-4-6-14-20-24-22-16-10-8-11-17-22)3-5-7-15-21-25-23-18-12-9-13-19-23/h8-13,16-19H,1-7,14-15,20-21H2

InChI Key

ZPWUBAJYGXZRQA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol 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 Framework

Aromatic 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	8.4	ALOGPS
logP	7.15	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	104.79 m³·mol⁻¹	ChemAxon
Polarizability	43.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039762

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019410

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

71343858

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene (NP0336911)

MOL for NP0336911 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

3D MOL for NP0336911 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

3D SDF for NP0336911 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

3D-SDF for NP0336911 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

PDB for NP0336911 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

3D PDB for NP0336911 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

SMILES for NP0336911 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

INCHI for NP0336911 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

Structure for NP0336911 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)

3D Structure for NP0336911 (1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene)