Structure Database (LMSD)

Common Name
hexanedioic acid,1,6-bis[(2R)-ethylhexyl] ester
Systematic Name
bis (2R)-ethylhexyl-hexanoate
Synonyms
LM ID
LMFA07020005
Status
Active
Exact Mass
Calculate m/z
370.30831
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Reference
Secondary Metabolites From Garcinia daedalanthera Pierre Leaves (Clusiaceae)
Nat Prod Res. 2020
DOI 10.1080/14786419.2020.1777117
PMID: 32530310

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

Other Databases

PubChem CID

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