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Showing NP-Card for Ethyladipic acid (NP0086843)

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Record Information
Version2.0
Created at2022-05-11 16:32:34 UTC
Updated at2022-05-11 16:32:34 UTC
NP-MRD IDNP0086843
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyladipic acid
DescriptionEthyladipic acid, also known as ethyladipate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Ethyladipic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086843 (Ethyladipic acid)


  Mrv0541 02231219192D          

 12 11  0  0  0  0            999 V2000
   20.0329   -4.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0317   -3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3185   -2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7461   -4.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6041   -4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8895   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1751   -4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6041   -4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4607   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8895   -5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3185   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7461   -4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
Download

3D MOL for NP0086843 (Ethyladipic acid)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.8539   -1.5674    1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.5861    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    0.3945    0.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0805   -0.2438   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    0.8333   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.3660   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -0.5344   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -0.8153    0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -1.1137   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    1.2178   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.1509   -2.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    2.1049   -0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -1.6252    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -2.5861    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -1.2935    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.0258    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -1.0928   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    1.0750    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -1.0817    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472   -0.6974   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317    1.5944   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.3700    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.0513   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    1.2744   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.4573   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    2.3391    0.3907 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  9  1  0
  7  8  2  0
  3 10  1  0
 10 12  1  0
 10 11  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  1
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 12 26  1  0
M  END
Download

3D SDF for NP0086843 (Ethyladipic acid)


  Mrv0541 02231219192D          

 12 11  0  0  0  0            999 V2000
   20.0329   -4.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0317   -3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3185   -2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7461   -4.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6041   -4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8895   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1751   -4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6041   -4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4607   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8895   -5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3185   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7461   -4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
FANBESOFXBDQSH-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.1944

> <EXACT_MASS>
174.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.92498424545829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexanedioic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.4782093060000001

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.879161784799273

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.125638757050285

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
41.914500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyladipic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0086843 (Ethyladipic acid)

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PDB for NP0086843 (Ethyladipic acid)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      37.395  -7.751   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      28.059  -6.981   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      36.061  -5.441   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      29.393  -9.291   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      34.728  -7.751   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.394  -6.981   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.060  -7.751   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.728  -9.291   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.727  -6.981   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.394 -10.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.061  -6.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.393  -7.751   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6    8   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    5   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8                                                            
CONECT   11    1    3    5                                                  
CONECT   12    2    4    9                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0086843 (Ethyladipic acid)
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SMILES for NP0086843 (Ethyladipic acid)
CCC(CCCC(O)=O)C(O)=O
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INCHI for NP0086843 (Ethyladipic acid)
InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
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View in JSmol
Synonyms
ValueSource
EthyladipateGenerator
2-EthyladipateHMDB
2-Ethyladipic acidHMDB
Chemical FormulaC8H14O4
Average Mass174.1944 Da
Monoisotopic Mass174.08921 Da
IUPAC Name2-ethylhexanedioic acid
Traditional Nameethyladipic acid
CAS Registry NumberNot Available
SMILES
CCC(CCCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChI KeyFANBESOFXBDQSH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Branched fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0.89ALOGPS
logP1.48ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)4.13ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.91 m³·mol⁻¹ChemAxon
Polarizability17.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002023  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022802  
KNApSAcK IDNot Available
Chemspider ID134370  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6444  
PubChem Compound152459  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available