Structure Database (LMSD)

O O
Common Name
Rhodinyl acetate
Systematic Name
3,7-dimethyloct-7-en-1-yl acetate
Synonyms
LM ID
LMFA07011010
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
SFE 12:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
WNXJCQNXNOOMDJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3
SMILES (Click to copy)
CC(CCCC(C)CCOC(C)=O)=C

References

Other Databases

HMDB ID
HMDB0037186
PubChem CID
8833

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 228.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.61
Molar Refractivity 59.57

Admin

Created at
-
Updated at
6th Jun 2022