Structure Database (LMSD)

Common Name
6-hydroxy-3-isopropenylheptanoic acid
Systematic Name
6-hydroxy-3-(prop-1-en-2-yl)heptanoic acid
Synonyms
  • 6-hydroxy-3-(1-methylethenyl)heptanoic acid
LM ID
LMFA01050371
Formula
C10H18O3
Exact Mass
Calculate m/z
186.125595
Sum Composition
FA 10:1;O
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]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
NQYDFAGFKCSWGI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)
SMILES (Click to copy)
C(CCC(C(C)=C)CC(O)=O)(C)O

References

Other Databases

CHEBI ID
50452
PubChem CID
4488499

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 202.65
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.10
Molar Refractivity 51.98

Admin

Created at
-
Updated at
-