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Showing NP-Card for Diethyl decanedioate (NP0337669)

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Record Information
Version2.0
Created at2024-09-11 11:51:31 UTC
Updated at2024-09-11 11:51:32 UTC
NP-MRD IDNP0337669
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiethyl decanedioate
DescriptionDiethyl decanedioate, also known as diethyl sebacate or bisoflex des, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Diethyl decanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa). Diethyl decanedioate is a mild, fruity, and melon tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337669 (Diethyl decanedioate)


  Mrv0541 05061311502D          

 18 17  0  0  0  0            999 V2000
    5.5836   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    0.0000 O   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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
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3D MOL for NP0337669 (Diethyl decanedioate)

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3D SDF for NP0337669 (Diethyl decanedioate)

  Mrv0541 05061311502D          

 18 17  0  0  0  0            999 V2000
    5.5836   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    0.0000 O   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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
ONKUXPIBXRRIDU-UHFFFAOYSA-N

> <FORMULA>
C14H26O4

> <MOLECULAR_WEIGHT>
258.3538

> <EXACT_MASS>
258.18310932

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.01551604678294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10-diethyl decanedioate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.2743330440000005

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.73109334135376

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
70.17839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl sebacate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337669 (Diethyl decanedioate)
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PDB for NP0337669 (Diethyl decanedioate)
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      10.423  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.428  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.756  -5.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.092  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.426  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.093  -5.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.424  -4.358   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.090  -6.668   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.761  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   17                                                       
CONECT    4    2   18                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15   17                                                  
CONECT   14   12   16   18                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17    3   13                                                       
CONECT   18    4   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0337669 (Diethyl decanedioate)
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SMILES for NP0337669 (Diethyl decanedioate)
CCOC(=O)CCCCCCCCC(=O)OCC
Download
INCHI for NP0337669 (Diethyl decanedioate)
InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Diethyl decanedioic acidGenerator
Bisoflex desHMDB
Decanedioic acid, 1,10-diethyl esterHMDB
Decanedioic acid, diethyl esterHMDB
Decanedioic acid,diethyl esterHMDB
Diethyl 1,10-decanedioateHMDB
Diethyl 1,8-octanedicarboxylateHMDB
Diethyl sebacateHMDB
Diethyl sebecateHMDB
Ethyl sebacateHMDB
FEMA 2376HMDB
Sebacic acid diethyl esterHMDB
Sebacic acid, diethyl esterHMDB
1,10-Diethyl decanedioic acidGenerator
Diethyl decanedioateMeSH
Chemical FormulaC14H26O4
Average Mass258.3538 Da
Monoisotopic Mass258.18311 Da
IUPAC Name1,10-diethyl decanedioate
Traditional Namediethyl sebacate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
InChI KeyONKUXPIBXRRIDU-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP4.22ALOGPS
logP3.27ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity70.18 m³·mol⁻¹ChemAxon
Polarizability31.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040429  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020162  
KNApSAcK IDNot Available
Chemspider ID7758  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8049  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References