Structure Database (LMSD)
Systematic Name
Benzyl 23-methylpentacosanoate
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)
VSEKVFRARVKAFN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C33H58O2/c1-3-31(2)26-22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25-29-33(34)35-30-32-27-23-21-24-28-32/h21,23-24,27-28,31H,3-20,22,25-26,29-30H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCCCCCCC(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
35
Rings
1
Aromatic Rings
1
Rotatable Bonds
26
Van der Waals Molecular Volume
563.22
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors
2
logP
10.97
Molar Refractivity
152.65
Admin
Created at
23rd Jun 2021
Updated at
23rd Jun 2021