NP-MRD: Showing NP-Card for benzyl ester (NP0332732)

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Record Information

Version

2.0

Created at

2024-03-21 22:54:31 UTC

Updated at

2024-09-03 04:20:07 UTC

NP-MRD ID

NP0332732

Natural Product DOI

https://doi.org/10.57994/1993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

benzyl ester

Description

Benzyl ester belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. benzyl ester was first documented in 2024 (PMID: 39083651). Based on a literature review a small amount of articles have been published on benzyl ester (PMID: 39050406) (PMID: 39046970) (PMID: 39024787) (PMID: 38985656).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212422542D          

 25 25  0  0  0  0            999 V2000
    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
   11.4315   -9.0750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   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
   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
   14.2894   -9.0750    0.0000 O   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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(C)CCC(C)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C23H38O2/c1-4-5-6-7-8-9-11-14-20(2)17-18-21(3)23(24)25-19-22-15-12-10-13-16-22/h10,12-13,15-16,20-21H,4-9,11,14,17-19H2,1-3H3

> <INCHI_KEY>
AXGLDNGARFHXLJ-UHFFFAOYNA-N

> <FORMULA>
C23H38O2

> <MOLECULAR_WEIGHT>
346.555

> <EXACT_MASS>
346.287180464

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.065339942775964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl 2,5-dimethyltetradecanoate

> <JCHEM_LOGP>
8.067817995666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.080510076742843

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
106.3864

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 2,5-dimethyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-24         0                                  
HETATM    1  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -16.940   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  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.007 -19.250   0.000  0.00  0.00           O+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  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   16                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₈O₂

Average Mass

346.5550 Da

Monoisotopic Mass

346.28718 Da

IUPAC Name

benzyl 2,5-dimethyltetradecanoate

Traditional Name

benzyl 2,5-dimethyltetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(C)CCC(C)C(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1/C23H38O2/c1-4-5-6-7-8-9-11-14-20(2)17-18-21(3)23(24)25-19-22-15-12-10-13-16-22/h10,12-13,15-16,20-21H,4-9,11,14,17-19H2,1-3H3

InChI Key

AXGLDNGARFHXLJ-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum
1D_ NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	marie.matos@upr.edu	University of Puerto Rico, Medical Sciences Campus	Marie Liza Matos Hernandez	2024-03-21	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.07	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	106.39 m³·mol⁻¹	ChemAxon
Polarizability	44.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzyl benzoate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ducilon J, Nicholas AD, Surbella RG, Gorden AEV: Neptunyl Pyrrophen Complexes: Exploring Schiff base chemistry with multidentate acyclic ligands and transuranics. Chemistry. 2024 Jul 31:e202402047. doi: 10.1002/chem.202402047. [PubMed:39083651 ]
Christelle Nadia NA, Yaghoobi M, Cedric Y, Besati M, Misparine Kiki Y, Aboubakar Sidiki NN, Azizi MA, Khan Payne V, Hu H: Anthelmintic Activity of Ethanolic and Aqueous Extracts of Khaya grandifoliola Stem Bark against Heligmosomoides polygyrus: In Vitro and In Silico Approaches. J Trop Med. 2024 Jul 17;2024:6735764. doi: 10.1155/2024/6735764. eCollection 2024. [PubMed:39050406 ]
Chen M, Wang X, Ye Y, Li X, Li S, Li M, Jiang F, Zhang C: Combined metabolomics and transcriptomics reveal the secondary metabolite networks in different growth stages of Bletilla striata (Thunb.) Reichb.f. PLoS One. 2024 Jul 24;19(7):e0307260. doi: 10.1371/journal.pone.0307260. eCollection 2024. [PubMed:39046970 ]
Liu XM, Xia QY, Ju XH: Theoretical study on optimizing dipeptidomimetic isocyanonaphthalene chemosensor and the fluorescence mechanism for detecting Hg(2). Spectrochim Acta A Mol Biomol Spectrosc. 2024 Dec 5;322:124835. doi: 10.1016/j.saa.2024.124835. Epub 2024 Jul 14. [PubMed:39024787 ]
Yuan Q, Fu W, Li X, Xu Z, Liu X, Li Z, Shao X: Design, Synthesis, Bioactivity, and Tentative Exploration of Action Mode for Benzyl Ester-Containing Derivatives. J Agric Food Chem. 2024 Jul 24;72(29):16112-16127. doi: 10.1021/acs.jafc.4c01033. Epub 2024 Jul 10. [PubMed:38985656 ]

Showing NP-Card for benzyl ester (NP0332732)

MOL for NP0332732 (benzyl ester)

3D MOL for NP0332732 (benzyl ester)

3D SDF for NP0332732 (benzyl ester)

3D-SDF for NP0332732 (benzyl ester)

PDB for NP0332732 (benzyl ester)

3D PDB for NP0332732 (benzyl ester)

SMILES for NP0332732 (benzyl ester)

INCHI for NP0332732 (benzyl ester)

Structure for NP0332732 (benzyl ester)

3D Structure for NP0332732 (benzyl ester)