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Showing NP-Card for (+/-)-Ethyl 3-acetoxy-2-methylbutyrate (NP0338597)

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Record Information
Version2.0
Created at2024-09-11 16:17:25 UTC
Updated at2024-09-11 16:17:26 UTC
NP-MRD IDNP0338597
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+/-)-Ethyl 3-acetoxy-2-methylbutyrate
Description Based on a literature review very few articles have been published on (+/-)-Ethyl 3-acetoxy-2-methylbutyrate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338597 ((+/-)-Ethyl 3-acetoxy-2-methylbutyrate)


  Mrv2104 05262318492D          

 13 12  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
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3D MOL for NP0338597 ((+/-)-Ethyl 3-acetoxy-2-methylbutyrate)

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3D SDF for NP0338597 ((+/-)-Ethyl 3-acetoxy-2-methylbutyrate)

  Mrv2104 05262318492D          

 13 12  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338597

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C9H16O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h6-7H,5H2,1-4H3

> <INCHI_KEY>
KYWLAHNPWLJLDJ-UHFFFAOYNA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.223

> <EXACT_MASS>
188.104858995

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.738540554438757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(acetyloxy)-2-methylbutanoate

> <JCHEM_LOGP>
1.0998077

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.746739680550404

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
46.707800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(acetyloxy)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338597 ((+/-)-Ethyl 3-acetoxy-2-methylbutyrate)
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PDB for NP0338597 ((+/-)-Ethyl 3-acetoxy-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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.389  -1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.055  -5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.723  -5.541   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.056  -3.231   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1   12                                                       
CONECT    6    2    7    9                                                  
CONECT    7    3    6   13                                                  
CONECT    8    4   10   13                                                  
CONECT    9    6   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    5    9                                                       
CONECT   13    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Download
3D PDB for NP0338597 ((+/-)-Ethyl 3-acetoxy-2-methylbutyrate)
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SMILES for NP0338597 ((+/-)-Ethyl 3-acetoxy-2-methylbutyrate)
CCOC(=O)C(C)C(C)OC(C)=O
Download
INCHI for NP0338597 ((+/-)-Ethyl 3-acetoxy-2-methylbutyrate)
InChI=1/C9H16O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h6-7H,5H2,1-4H3
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View in JSmol
Synonyms
ValueSource
(+/-)-ethyl 3-acetoxy-2-methylbutyric acidGenerator
Chemical FormulaC9H16O4
Average Mass188.2230 Da
Monoisotopic Mass188.10486 Da
IUPAC Nameethyl 3-(acetyloxy)-2-methylbutanoate
Traditional Nameethyl 3-(acetyloxy)-2-methylbutanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(C)C(C)OC(C)=O
InChI Identifier
InChI=1/C9H16O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h6-7H,5H2,1-4H3
InChI KeyKYWLAHNPWLJLDJ-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
logP1.1ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.71 m³·mol⁻¹ChemAxon
Polarizability19.74 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available