Np mrd loader

Showing NP-Card for (+/-)-Ethyl 2-hydroxy-2-methylbutyrate (NP0338573)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 16:07:57 UTC
Updated at2024-09-11 16:07:57 UTC
NP-MRD IDNP0338573
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+/-)-Ethyl 2-hydroxy-2-methylbutyrate
Description Based on a literature review very few articles have been published on (+/-)-Ethyl 2-hydroxy-2-methylbutyrate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338573 ((+/-)-Ethyl 2-hydroxy-2-methylbutyrate)


  Mrv2104 05262318402D          

 10  9  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
Download

3D MOL for NP0338573 ((+/-)-Ethyl 2-hydroxy-2-methylbutyrate)

Download
3D SDF for NP0338573 ((+/-)-Ethyl 2-hydroxy-2-methylbutyrate)

  Mrv2104 05262318402D          

 10  9  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338573

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3

> <INCHI_KEY>
KIYWRWLZHQZKKD-UHFFFAOYNA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.186

> <EXACT_MASS>
146.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.939806733552121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-hydroxy-2-methylbutanoate

> <JCHEM_LOGP>
0.9861607736666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.598234515917126

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8493322227378486

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
37.5948

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-hydroxy-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338573 ((+/-)-Ethyl 2-hydroxy-2-methylbutyrate)
Download
PDB for NP0338573 ((+/-)-Ethyl 2-hydroxy-2-methylbutyrate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    7                                                            
CONECT    4    1    7                                                       
CONECT    5    2   10                                                       
CONECT    6    7    8   10                                                  
CONECT    7    3    4    6    9                                             
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for NP0338573 ((+/-)-Ethyl 2-hydroxy-2-methylbutyrate)
Download
SMILES for NP0338573 ((+/-)-Ethyl 2-hydroxy-2-methylbutyrate)
CCOC(=O)C(C)(O)CC
Download
INCHI for NP0338573 ((+/-)-Ethyl 2-hydroxy-2-methylbutyrate)
InChI=1/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3
Download
View in JSmol
Synonyms
ValueSource
(+/-)-ethyl 2-hydroxy-2-methylbutyric acidGenerator
Chemical FormulaC7H14O3
Average Mass146.1860 Da
Monoisotopic Mass146.09429 Da
IUPAC Nameethyl 2-hydroxy-2-methylbutanoate
Traditional Nameethyl 2-hydroxy-2-methylbutanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(C)(O)CC
InChI Identifier
InChI=1/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3
InChI KeyKIYWRWLZHQZKKD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.99ChemAxon
pKa (Strongest Acidic)12.6ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.59 m³·mol⁻¹ChemAxon
Polarizability15.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available