Np mrd loader

Showing NP-Card for Ethyl 4-methylphenoxyacetate (NP0337955)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 13:12:07 UTC
Updated at2024-09-11 13:12:07 UTC
NP-MRD IDNP0337955
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 4-methylphenoxyacetate
DescriptionEthyl 4-methylphenoxyacetate, also known as ethyl (p-tolyloxy)acetate or fema 3157, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Ethyl 4-methylphenoxyacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 4-methylphenoxyacetate is a cherry, fruity, and hay tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337955 (Ethyl 4-methylphenoxyacetate)


  Mrv0541 05061307392D          

 14 14  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

3D MOL for NP0337955 (Ethyl 4-methylphenoxyacetate)

Download
3D SDF for NP0337955 (Ethyl 4-methylphenoxyacetate)

  Mrv0541 05061307392D          

 14 14  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)COC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

> <INCHI_KEY>
UMNOIMVMNARUSB-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.10707654096359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(4-methylphenoxy)acetate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.3096812586666666

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.879760268580475

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
53.16470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(4-methylphenoxy)acetate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337955 (Ethyl 4-methylphenoxyacetate)
Download
PDB for NP0337955 (Ethyl 4-methylphenoxyacetate)
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       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1   13                                                       
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8   11   14                                                       
CONECT    9    2    4    5                                                  
CONECT   10    6    7   14                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13    3   11                                                       
CONECT   14    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

Download
3D PDB for NP0337955 (Ethyl 4-methylphenoxyacetate)
Download
SMILES for NP0337955 (Ethyl 4-methylphenoxyacetate)
CCOC(=O)COC1=CC=C(C)C=C1
Download
INCHI for NP0337955 (Ethyl 4-methylphenoxyacetate)
InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
Download
View in JSmol
Synonyms
ValueSource
Ethyl 4-methylphenoxyacetic acidGenerator
Acetic acid, (4-methylphenoxy)-, ethyl esterHMDB
Acetic acid, 2-(4-methylphenoxy)-, ethyl esterHMDB
Acetic acid, p-tolyloxy-, ethyl esterHMDB
Ethyl (4-methylphenoxy)acetateHMDB
Ethyl (p-tolyloxy)acetateHMDB
Ethyl p-cresoxyacetateHMDB
Ethyl p-tolyloxyacetateHMDB
FEMA 3157HMDB
Ethyl 2-(4-methylphenoxy)acetic acidGenerator
Chemical FormulaC11H14O3
Average Mass194.2271 Da
Monoisotopic Mass194.09429 Da
IUPAC Nameethyl 2-(4-methylphenoxy)acetate
Traditional Nameethyl 2-(4-methylphenoxy)acetate
CAS Registry NumberNot Available
SMILES
CCOC(=O)COC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChI KeyUMNOIMVMNARUSB-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 phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenoxyacetic acid derivatives  
Direct ParentPhenoxyacetic acid derivatives  
Alternative Parents
Substituents
  • Phenoxyacetate
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Toluene
    • 

  • Alkyl aryl ether
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.51ALOGPS
logP2.31ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.16 m³·mol⁻¹ChemAxon
Polarizability21.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034206  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012505  
KNApSAcK IDNot Available
Chemspider ID3263307  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4047281  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available