Np mrd loader

Showing NP-Card for Ethyl glutarate (NP0339542)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 22:21:45 UTC
Updated at2024-09-11 22:21:45 UTC
NP-MRD IDNP0339542
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl glutarate
DescriptionDiethyl glutarate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Diethyl glutarate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339542 (Ethyl glutarate)


  Mrv1652304032019062D          

 13 12  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    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  2  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for NP0339542 (Ethyl glutarate)

Download
3D SDF for NP0339542 (Ethyl glutarate)

  Mrv1652304032019062D          

 13 12  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    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  2  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339542

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3

> <INCHI_KEY>
OUWSNHWQZPEFEX-UHFFFAOYSA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.2209

> <EXACT_MASS>
188.104859

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.325440370290384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-diethyl pentanedioate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.051489719

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.731248633599161

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
47.1734

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl glutarate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339542 (Ethyl glutarate)
Download
PDB for NP0339542 (Ethyl glutarate)
HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.137  -5.541   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.804  -3.231   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   12                                                       
CONECT    4    2   13                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10   12                                                  
CONECT    9    7   11   13                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    3    8                                                       
CONECT   13    4    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Download
3D PDB for NP0339542 (Ethyl glutarate)
Download
SMILES for NP0339542 (Ethyl glutarate)
CCOC(=O)CCCC(=O)OCC
Download
INCHI for NP0339542 (Ethyl glutarate)
InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3
Download
View in JSmol
Synonyms
ValueSource
Diethyl 1,3-propanedicarboxylateChEBI
Glutaric acid diethyl esterChEBI
Diethyl 1,3-propanedicarboxylic acidGenerator
Glutarate diethyl esterGenerator
Diethyl glutaric acidGenerator
Chemical FormulaC9H16O4
Average Mass188.2209 Da
Monoisotopic Mass188.10486 Da
IUPAC Name1,5-diethyl pentanedioate
Traditional Namediethyl glutarate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCCC(=O)OCC
InChI Identifier
InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3
InChI KeyOUWSNHWQZPEFEX-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 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
logP1.62ALOGPS
logP1.05ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity47.17 m³·mol⁻¹ChemAxon
Polarizability20.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0059879  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13163  
PDB IDNot Available
ChEBI ID87319  
Good Scents IDNot Available
References
General ReferencesNot Available