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Showing NP-Card for ethyl 4-hydroxybutanoate (NP0338697)

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Record Information
Version2.0
Created at2024-09-11 17:05:47 UTC
Updated at2024-09-11 17:05:47 UTC
NP-MRD IDNP0338697
Secondary Accession NumbersNone
Natural Product Identification
Common Nameethyl 4-hydroxybutanoate
DescriptionEthyl 4-hydroxybutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 4-hydroxybutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338697 (ethyl 4-hydroxybutanoate)

357772
  Mrv0541 02241223122D          

  9  8  0  0  0  0            999 V2000
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0338697 (ethyl 4-hydroxybutanoate)

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3D SDF for NP0338697 (ethyl 4-hydroxybutanoate)
357772
  Mrv0541 02241223122D          

  9  8  0  0  0  0            999 V2000
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h7H,2-5H2,1H3

> <INCHI_KEY>
AYPJVXQBVHCUCJ-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.252643873124189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-hydroxybutanoate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.0122178083333331

> <ALOGPS_LOGS>
0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.953551061006316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3817167659158365

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
33.318

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-hydroxybutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338697 (ethyl 4-hydroxybutanoate)
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PDB for NP0338697 (ethyl 4-hydroxybutanoate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 357772                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.748   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.416   0.385   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.081  -1.155   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
CONECT    1    7    8                                                       
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    2    4                                                       
CONECT    7    1    3    5                                                  
CONECT    8    1    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0338697 (ethyl 4-hydroxybutanoate)
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SMILES for NP0338697 (ethyl 4-hydroxybutanoate)
CCOC(=O)CCCO
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INCHI for NP0338697 (ethyl 4-hydroxybutanoate)
InChI=1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h7H,2-5H2,1H3
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Synonyms
ValueSource
Ethyl 4-hydroxybutanoic acidGenerator
Chemical FormulaC6H12O3
Average Mass132.1577 Da
Monoisotopic Mass132.07864 Da
IUPAC Nameethyl 4-hydroxybutanoate
Traditional Nameethyl 4-hydroxybutanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCCO
InChI Identifier
InChI=1S/C6H12O3/c1-2-9-6(8)4-3-5-7/h7H,2-5H2,1H3
InChI KeyAYPJVXQBVHCUCJ-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 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
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.43ALOGPS
logP-0.012ChemAxon
logS0.22ALOGPS
pKa (Strongest Acidic)15.95ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity33.32 m³·mol⁻¹ChemAxon
Polarizability14.25 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 IDFDB029662  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound357772  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available