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Showing NP-Card for Ethyl 3-oxohexanoate (NP0337762)

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Record Information
Version2.0
Created at2024-09-11 12:19:18 UTC
Updated at2024-09-11 12:19:19 UTC
NP-MRD IDNP0337762
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 3-oxohexanoate
DescriptionEthyl 3-oxohexanoate, also known as ethyl butyrylacetate or fema 3683, belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. Ethyl 3-oxohexanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 3-oxohexanoate is a sweet, berry, and fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337762 (Ethyl 3-oxohexanoate)


  Mrv0541 05061305522D          

 11 10  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for NP0337762 (Ethyl 3-oxohexanoate)

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3D SDF for NP0337762 (Ethyl 3-oxohexanoate)

  Mrv0541 05061305522D          

 11 10  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)CC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
KQWWVLVLVYYYDT-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.21038208129017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-oxohexanoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.6463147769999995

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.671970231223122

> <JCHEM_PKA_STRONGEST_BASIC>
-6.978391883426767

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.28450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-oxohexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337762 (Ethyl 3-oxohexanoate)
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PDB for NP0337762 (Ethyl 3-oxohexanoate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.827  -4.207   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3    7                                                       
CONECT    6    7    8                                                       
CONECT    7    5    6    9                                                  
CONECT    8    6   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0337762 (Ethyl 3-oxohexanoate)
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SMILES for NP0337762 (Ethyl 3-oxohexanoate)
CCCC(=O)CC(=O)OCC
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INCHI for NP0337762 (Ethyl 3-oxohexanoate)
InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
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Synonyms
ValueSource
Ethyl butyrylacetateChEBI
Ethyl butyrylacetic acidGenerator
Ethyl 3-oxohexanoic acidGenerator
3-Keto-N-hexanoic acid ethyl esterHMDB
Ethyl alpha -butyrylacetateHMDB
Ethyl alpha-butyrylacetateHMDB
Ethyl beta-ketohexanoateHMDB
Ethyl butyroacetateHMDB
ETHYL-3-oxohexanoATEHMDB
FEMA 3683HMDB
Hexanoic acid, 3-oxo-, ethyl esterHMDB
Chemical FormulaC8H14O3
Average Mass158.1950 Da
Monoisotopic Mass158.09429 Da
IUPAC Nameethyl 3-oxohexanoate
Traditional Nameethyl 3-oxohexanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)CC(=O)OCC
InChI Identifier
InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
InChI KeyKQWWVLVLVYYYDT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassBeta-keto acids and derivatives  
Direct ParentBeta-keto acids and derivatives  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Beta-keto acid
    • 

  • Fatty acyl
    • 

  • 1,3-dicarbonyl compound
    • 

  • Ketone
    • 

  • 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
logP1.22ALOGPS
logP1.65ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.67ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.28 m³·mol⁻¹ChemAxon
Polarizability17.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031307  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003363  
KNApSAcK IDNot Available
Chemspider ID208322  
KEGG Compound IDC02975  
BioCyc IDETHYL-3-OXOHEXANOATE  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound238498  
PDB IDNot Available
ChEBI ID18119  
Good Scents IDNot Available
References
General ReferencesNot Available