Showing NP-Card for 3,3-Dimethylglutaric acid (NP0086975)

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Record Information
Version2.0
Created at2022-05-11 16:36:14 UTC
Updated at2022-05-11 16:36:14 UTC
NP-MRD IDNP0086975
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,3-Dimethylglutaric acid
Description3,3-Dimethylglutaric acid, also known as 3,3-dimethylpentanedioate or b,b-dimethylglutarate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 3,3-Dimethylglutaric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. An alpha,omega-dicarboxylic acid that is glutaric acid substituted by two methyl groups at the C-3 position.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086975 (3,3-Dimethylglutaric acid)

  Mrv0541 02231219322D          

 11 10  0  0  0  0            999 V2000
   18.1778   -3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9172   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3432   -3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0299   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911   -2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1938   -4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6199   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905   -3.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7692   -3.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9772   -4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
M  END
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3D MOL for NP0086975 (3,3-Dimethylglutaric acid)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.4672   -1.1511   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -0.0058   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    1.1075   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    0.2299    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    1.2132    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    2.0220    1.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    1.2615    1.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -0.7294    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -0.1818    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    0.9391    1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -1.1369    1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -1.9537   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.7410   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -1.3754   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898    0.7329   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    1.7286   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    1.7926   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    0.3987   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.7590    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.3571    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -1.1401   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -1.7110    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -0.8975    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  2  8  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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3D SDF for NP0086975 (3,3-Dimethylglutaric acid)

  Mrv0541 02231219322D          

 11 10  0  0  0  0            999 V2000
   18.1778   -3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9172   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6039   -3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3432   -3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0299   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4911   -2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1938   -4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6199   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905   -3.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7692   -3.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9772   -4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
DUHQIGLHYXLKAE-UHFFFAOYSA-N

> <FORMULA>
C7H12O4

> <MOLECULAR_WEIGHT>
160.1678

> <EXACT_MASS>
160.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.486534488117238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethylpentanedioic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.6331519139999997

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.802910753385934

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.037413470474595

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
37.1617

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β,β-dimethylglutaric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0086975 (3,3-Dimethylglutaric acid)

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PDB for NP0086975 (3,3-Dimethylglutaric 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  C   UNK     0      33.932  -6.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.312  -5.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.594  -6.459   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.974  -5.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.256  -6.629   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      32.650  -5.435   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      33.962  -7.825   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      36.624  -7.996   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.876  -7.312   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      40.636  -5.946   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      39.157  -8.166   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8    9                                             
CONECT    4    3    5                                                       
CONECT    5    4   10   11                                                  
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0086975 (3,3-Dimethylglutaric acid)
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SMILES for NP0086975 (3,3-Dimethylglutaric acid)
CC(C)(CC(O)=O)CC(O)=O
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INCHI for NP0086975 (3,3-Dimethylglutaric acid)
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
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View in JSmol
Synonyms
ValueSource
3,3-DimethylglutarateGenerator
3,3-DimethylpentanedioateHMDB
3,3-Dimethylpentanedioic acidHMDB
b,b-DimethylglutarateHMDB
b,b-Dimethylglutaric acidHMDB
3,3-Dimethyl-glutarateHMDB
Chemical FormulaC7H12O4
Average Mass160.1678 Da
Monoisotopic Mass160.07356 Da
IUPAC Name3,3-dimethylpentanedioic acid
Traditional Nameβ,β-dimethylglutaric acid
CAS Registry NumberNot Available
SMILES
CC(C)(CC(O)=O)CC(O)=O
InChI Identifier
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChI KeyDUHQIGLHYXLKAE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMethyl-branched fatty acids  
Alternative Parents
Substituents
  • Methyl-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
logP0.63ALOGPS
logP0.63ChemAxon
logS-0.88ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.16 m³·mol⁻¹ChemAxon
Polarizability15.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002441  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023005  
KNApSAcK IDNot Available
Chemspider ID19739  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6683  
PubChem Compound20984  
PDB IDNot Available
ChEBI ID68502  
Good Scents IDNot Available
References
General References