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Showing NP-Card for Dipropyl hexanedioate (NP0338660)

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Record Information
Version2.0
Created at2024-09-11 16:47:31 UTC
Updated at2024-09-11 16:47:32 UTC
NP-MRD IDNP0338660
Secondary Accession NumbersNone
Natural Product Identification
Common NameDipropyl hexanedioate
DescriptionDipropyl hexanedioate, also known as dipropyl ester or hexanedioic acid, 9CI, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Dipropyl hexanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa). Dipropyl hexanedioate is a mild and alcoholic tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338660 (Dipropyl hexanedioate)


  Mrv1652307201900092D          

 16 15  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    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  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
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3D MOL for NP0338660 (Dipropyl hexanedioate)

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3D SDF for NP0338660 (Dipropyl hexanedioate)

  Mrv1652307201900092D          

 16 15  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    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  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338660

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCOC(=O)CCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
NKOUWLLFHNBUDW-UHFFFAOYSA-N

> <FORMULA>
C12H22O4

> <MOLECULAR_WEIGHT>
230.304

> <EXACT_MASS>
230.151809188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.71924836441544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dipropyl hexanedioate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.5411031740000003

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.731679843036044

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
60.822400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dipropyl hexanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338660 (Dipropyl hexanedioate)
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PDB for NP0338660 (Dipropyl hexanedioate)
HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.911   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.574   6.105   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      19.909   5.335   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    3   15                                                       
CONECT   10    4   16                                                       
CONECT   11    7   13   15                                                  
CONECT   12    8   14   16                                                  
CONECT   13   11                                                            
CONECT   14   12                                                            
CONECT   15    9   11                                                       
CONECT   16   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0338660 (Dipropyl hexanedioate)
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SMILES for NP0338660 (Dipropyl hexanedioate)
CCCOC(=O)CCCCC(=O)OCCC
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INCHI for NP0338660 (Dipropyl hexanedioate)
InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3
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Synonyms
ValueSource
Dipropyl hexanedioic acidGenerator
Dipropyl adipateHMDB
Dipropyl esterHMDB
Hexanedioic acid, 9ciHMDB
Chemical FormulaC12H22O4
Average Mass230.3040 Da
Monoisotopic Mass230.15181 Da
IUPAC Name1,6-dipropyl hexanedioate
Traditional Name1,6-dipropyl hexanedioate
CAS Registry NumberNot Available
SMILES
CCCOC(=O)CCCCC(=O)OCCC
InChI Identifier
InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3
InChI KeyNKOUWLLFHNBUDW-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
logP2.93ALOGPS
logP2.54ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity60.82 m³·mol⁻¹ChemAxon
Polarizability26.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041614  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021774  
KNApSAcK IDNot Available
Chemspider ID7502  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7790  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available