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Showing NP-Card for 1-butyl 4-methyl butanedioate (NP0244327)

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Record Information
Version2.0
Created at2022-09-07 05:05:54 UTC
Updated at2022-09-07 05:05:54 UTC
NP-MRD IDNP0244327
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-butyl 4-methyl butanedioate
Description1-Butyl 4-methyl butanedioate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. 1-butyl 4-methyl butanedioate is found in Diospyros maritima. 1-Butyl 4-methyl butanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0244327 (1-butyl 4-methyl butanedioate)


  Mrv1533004251514422D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    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
    5.6645    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
    7.0934    3.2704    0.0000 O   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
    7.8079    2.0329    0.0000 O   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
    9.2368    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
    9.9513    4.0954    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
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0244327 (1-butyl 4-methyl butanedioate)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.3433    0.7078    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498   -0.1907    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -0.0250   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -0.9969    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.9538   -0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.1503   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    1.2100    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.2023   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.1556    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.2061   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    0.2800   -1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283    0.1760    0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136    0.2233   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777    1.2210    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993    1.4988   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1794    0.1636   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -0.0335    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944   -1.2501    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -0.2015   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    1.0319    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -2.0201    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -0.7471    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -0.6112   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    1.1624   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    1.0666    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -0.7246    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150    0.6765   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    0.7945    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754   -0.7936   -0.3889 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END
Download

3D SDF for NP0244327 (1-butyl 4-methyl butanedioate)


  Mrv1533004251514422D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    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
    5.6645    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
    7.0934    3.2704    0.0000 O   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
    7.8079    2.0329    0.0000 O   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
    9.2368    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
    9.9513    4.0954    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
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)CCC(=O)OC

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

> <INCHI_KEY>
FVMUSPKSYNVVRB-UHFFFAOYSA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.223

> <EXACT_MASS>
188.104858995

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.439133881441727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl 4-methyl butanedioate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.2172041593333334

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.733068586939102

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
46.948800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl 4-methyl butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0244327 (1-butyl 4-methyl butanedioate)

Download
PDB for NP0244327 (1-butyl 4-methyl butanedioate)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.241   6.105   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      19.909   5.335   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0244327 (1-butyl 4-methyl butanedioate)
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SMILES for NP0244327 (1-butyl 4-methyl butanedioate)
CCCCOC(=O)CCC(=O)OC
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INCHI for NP0244327 (1-butyl 4-methyl butanedioate)
InChI=1S/C9H16O4/c1-3-4-7-13-9(11)6-5-8(10)12-2/h3-7H2,1-2H3
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View in JSmol
Synonyms
ValueSource
1-Butyl 4-methyl butanedioic acidGenerator
Chemical FormulaC9H16O4
Average Mass188.2230 Da
Monoisotopic Mass188.10486 Da
IUPAC Name1-butyl 4-methyl butanedioate
Traditional Name1-butyl 4-methyl butanedioate
CAS Registry NumberNot Available
SMILES
CCCCOC(=O)CCC(=O)OC
InChI Identifier
InChI=1S/C9H16O4/c1-3-4-7-13-9(11)6-5-8(10)12-2/h3-7H2,1-2H3
InChI KeyFVMUSPKSYNVVRB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Diospyros maritimaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid methyl esters  
Alternative Parents
Substituents
  • Fatty acid methyl ester
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Methyl ester
    • 

  • 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
logP1.66ALOGPS
logP1.22ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity46.95 m³·mol⁻¹ChemAxon
Polarizability20.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
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 Compound13082819  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]