Structure Database (LMSD)

Common Name
2,6R-Dimethyl-2E-octen-1,8-dioic acid
Systematic Name
2,6R-Dimethyl-2E-octen-1,8-dioic acid
Synonyms
LM ID
LMFA01170132
Formula
C10H16O4
Exact Mass
Calculate m/z
200.10486
Sum Composition
FA 10:2;O2
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]
Dicarboxylic acids [FA0117]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
KWIQWVWDQRSGSQ-KBUNYLKBSA-N
InChi (Click to copy)
InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+/t7-/m1/s1
SMILES (Click to copy)
C(/C(/C)=C/CC[C@@H](C)CC(O)=O)(=O)O

References

Other Databases

CHEBI ID
180336
PubChem CID
56935840

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 208.80
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 1.91
Molar Refractivity 52.04

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Created at
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Updated at
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