Structure Database (LMSD)

Common Name
hexanedioic acid,1,6-bis[(2R)-ethylhexyl] ester
Systematic Name
bis (2R)-ethylhexyl-hexanoate
Synonyms
LM ID
LMFA07020005
Formula
C22H42O4
Exact Mass
Calculate m/z
370.30831
Sum Composition
WD 22:1;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax diesters [FA0702]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Garcinia (#58227)
Magnoliopsida (#3398)
Secondary metabolites from Garcinia daedalanthera Pierre leaves (Clusiaceae).,
Nat Prod Res, 2020
Pubmed ID: 32530310

String Representations

InChiKey (Click to copy)
SAOKZLXYCUGLFA-WOJBJXKFSA-N
InChi (Click to copy)
InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1
SMILES (Click to copy)
O(C[C@H](CC)CCCC)C(=O)CCCCC(=O)OC[C@H](CC)CCCC

Other Databases

PubChem CID
40468166

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 419.04
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 6.64
Molar Refractivity 107.98

Admin

Created at
30th Jun 2020
Updated at
30th Jun 2020