Showing NP-Card for 2-Methylpropyl 2-methylbutanoate (NP0085678)

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Record Information
Version2.0
Created at2022-04-29 06:10:16 UTC
Updated at2022-04-29 06:10:16 UTC
NP-MRD IDNP0085678
Secondary Accession Numbers
  • NP0046539
Natural Product Identification
Common Name2-Methylpropyl 2-methylbutanoate
DescriptionIsobutyl-2-methylbutyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Methylpropyl 2-methylbutanoate is found in Acca sellowiana. Isobutyl-2-methylbutyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085678 (2-Methylpropyl 2-methylbutanoate)

  Mrv0541 02241221502D          

 11 10  0  0  0  0            999 V2000
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
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3D MOL for NP0085678 (2-Methylpropyl 2-methylbutanoate)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7835    1.3048    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    0.5862    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.8736    0.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6671   -1.6480   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -1.0272    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -1.5530    1.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -0.6141   -0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -0.6273   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    0.1808   -0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6229   -0.1087    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    1.6819   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.9400    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.9820    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    0.5775    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.9850   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    0.6193    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -1.3550    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -2.7165   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -1.1584   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -1.6278   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -0.3921   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -1.6946   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -0.0069   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -1.1914    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    0.2878    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.3430    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988    2.1581   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    1.8752   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    2.0730   -0.0764 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  1
  4 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  6
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for NP0085678 (2-Methylpropyl 2-methylbutanoate)

  Mrv0541 02241221502D          

 11 10  0  0  0  0            999 V2000
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085678

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
NWZQCEQAPBRMFX-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.911104702457237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl 2-methylbutanoate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.8549423079999996

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.069024630188434

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.959399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0085678 (2-Methylpropyl 2-methylbutanoate)

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PDB for NP0085678 (2-Methylpropyl 2-methylbutanoate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       7.287  -1.127   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.954  -3.437   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621  -4.977   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0085678 (2-Methylpropyl 2-methylbutanoate)
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SMILES for NP0085678 (2-Methylpropyl 2-methylbutanoate)
CCC(C)C(=O)OCC(C)C
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INCHI for NP0085678 (2-Methylpropyl 2-methylbutanoate)
InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
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View in JSmol
Synonyms
ValueSource
Isobutyl-2-methylbutyric acidGenerator
Chemical FormulaC9H18O2
Average Mass158.2380 Da
Monoisotopic Mass158.13068 Da
IUPAC Name2-methylpropyl 2-methylbutanoate
Traditional Name2-methylpropyl 2-methylbutanoate
CAS Registry NumberNot Available
SMILES
CCC(C)C(=O)OCC(C)C
InChI Identifier
InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
InChI KeyNWZQCEQAPBRMFX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Feijoa sellowianaPlant
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
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • 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
logP2.99ALOGPS
logP2.85ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.96 m³·mol⁻¹ChemAxon
Polarizability18.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004839  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102820  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available