Structure Database (LMSD)

Common Name
cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
Systematic Name
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
Synonyms
LM ID
LMFA07010803
Formula
C9H16O4
Exact Mass
Calculate m/z
188.10486
Sum Composition
SFE 9:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
GSIXJEIRJVOUFB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3
SMILES (Click to copy)
O=C(CC1(C)OC(C)CO1)OCC

Other Databases

HMDB ID
HMDB0032200
CHEBI ID
173896
PubChem CID
95392

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 184.42
Topological Polar Surface Area 48.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 2.23
Molar Refractivity 48.16

Admin

Created at
-
Updated at
6th Jun 2022