Structure Database (LMSD)

O O
Common Name
Rhodinyl isobutyrate
Systematic Name
3,7-dimethyloct-7-en-1-yl 2-methylpropanoate
Synonyms
  • SFE 8:1(7)(3Me,7Me)/3:0(2Me)
  • SFE(8:1(7)(3Me,7Me)/3:0(2Me))
LM ID
LMFA07011013
Formula
C14H26O2
Exact Mass
Calculate m/z
226.19328
Sum Composition
SFE 14:1
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]
Branched fatty acids [FA0102]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
KHCGLDOOFYZQKU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3
SMILES (Click to copy)
CC(CCCC(C)CCOC(C(C)C)=O)=C

References

Other Databases

HMDB ID
HMDB0037189
CHEBI ID
171861
PubChem CID
61085

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 263.06
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.24
Molar Refractivity 68.73

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Created at
-
Updated at
11th Jul 2023