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Showing NP-Card for 2-(4-hydroxyphenyl)ethyl tetradecanoate (NP0225776)

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Record Information
Version2.0
Created at2022-09-06 04:36:07 UTC
Updated at2022-09-06 04:36:07 UTC
NP-MRD IDNP0225776
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(4-hydroxyphenyl)ethyl tetradecanoate
Description2-(4-Hydroxyphenyl)ethyl tetradecanoate belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. 2-(4-Hydroxyphenyl)ethyl tetradecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0225776 (2-(4-hydroxyphenyl)ethyl tetradecanoate)


  Mrv1533004261505222D          

 25 25  0  0  0  0            999 V2000
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
Download

3D MOL for NP0225776 (2-(4-hydroxyphenyl)ethyl tetradecanoate)

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3D SDF for NP0225776 (2-(4-hydroxyphenyl)ethyl tetradecanoate)

  Mrv1533004261505222D          

 25 25  0  0  0  0            999 V2000
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(24)25-19-18-20-14-16-21(23)17-15-20/h14-17,23H,2-13,18-19H2,1H3

> <INCHI_KEY>
IYFWYOGGSVZZRU-UHFFFAOYSA-N

> <FORMULA>
C22H36O3

> <MOLECULAR_WEIGHT>
348.527

> <EXACT_MASS>
348.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.203325643122426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl tetradecanoate

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
7.222908504333334

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503740987827923

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958337605135498

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
103.99919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0225776 (2-(4-hydroxyphenyl)ethyl tetradecanoate)
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PDB for NP0225776 (2-(4-hydroxyphenyl)ethyl tetradecanoate)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      34.676 -21.560   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

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3D PDB for NP0225776 (2-(4-hydroxyphenyl)ethyl tetradecanoate)
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SMILES for NP0225776 (2-(4-hydroxyphenyl)ethyl tetradecanoate)
CCCCCCCCCCCCCC(=O)OCCC1=CC=C(O)C=C1
Download
INCHI for NP0225776 (2-(4-hydroxyphenyl)ethyl tetradecanoate)
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(24)25-19-18-20-14-16-21(23)17-15-20/h14-17,23H,2-13,18-19H2,1H3
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View in JSmol
Synonyms
ValueSource
2-(4-Hydroxyphenyl)ethyl tetradecanoic acidGenerator
4-Hydroxyphenethyl tetradecanoateChEMBL
4-Hydroxyphenethyl tetradecanoic acidGenerator
Chemical FormulaC22H36O3
Average Mass348.5270 Da
Monoisotopic Mass348.26645 Da
IUPAC Name2-(4-hydroxyphenyl)ethyl tetradecanoate
Traditional Name2-(4-hydroxyphenyl)ethyl tetradecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)OCCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(24)25-19-18-20-14-16-21(23)17-15-20/h14-17,23H,2-13,18-19H2,1H3
InChI KeyIYFWYOGGSVZZRU-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 tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassTyrosols and derivatives  
Direct ParentTyrosols and derivatives  
Alternative Parents
Substituents
  • Tyrosol derivative
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • 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
logP7.61ALOGPS
logP7.22ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity104 m³·mol⁻¹ChemAxon
Polarizability44.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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 Compound11848618  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]