Structure Database (LMSD)
Systematic Name
Benzyl 24-methylhexacosanoate
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
ITWXBLYWDCQQTK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C34H60O2/c1-3-32(2)27-23-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-26-30-34(35)36-31-33-28-24-22-25-29-33/h22,24-25,28-29,32H,3-21,23,26-27,30-31H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCCC(C)CC)OCC1=CC=CC=C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Primula veris
(#170927)
Magnoliopsida
(#3398)
Very-Long-Chain Wax Constituents from Primula veris and P. acaulis: Does the Paradigm of Non-Branched vs. Branched Chain Dominance Universally Hold in all Plant Taxa?,
Chem Biodivers, 2021
Chem Biodivers, 2021
Pubmed ID:
34028186
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
1
Aromatic Rings
1
Rotatable Bonds
27
Van der Waals Molecular Volume
580.52
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors
2
logP
11.36
Molar Refractivity
157.27
Admin
Created at
23rd Jun 2021
Updated at
23rd Jun 2021