Structure Database (LMSD)

Common Name
3-methyl-2-nonenoic acid
Systematic Name
3-methyl-2-nonenoic acid
Synonyms
LM ID
LMFA01020128
Formula
C10H18O2
Exact Mass
Calculate m/z
170.13068
Sum Composition
FA 10:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
UOOWECZOWUNYLA-CMDGGOBGSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/b9-8+
SMILES (Click to copy)
C(CCCC/C(/C)=C/C(=O)O)C

Other Databases

CHEBI ID
180248
LIPIDBANK ID
DFA7096
PubChem CID
5282667

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 193.86
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.99
Molar Refractivity 50.15

Admin

Created at
-
Updated at
-