Structure Database (LMSD)

Common Name
4-Methylpelargonic acid
Systematic Name
4-Methylnonanoic acid
Synonyms
  • Methylpelargonic acid
LM ID
LMFA01020408
Formula
C10H20O2
Exact Mass
Calculate m/z
172.14633
Sum Composition
FA 10:0
Status
Active
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]

String Representations

InChiKey (Click to copy)
WQTZCQIRCYSUBQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
SMILES (Click to copy)
C(CCC(C)CCCCC)(=O)O

Other Databases

HMDB ID
HMDB0034849
CHEBI ID
179535
PubChem CID
62003
PlantFA ID
10181

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 196.5
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.07
Molar Refractivity 50.18

Admin

Created at
-
Updated at
14th May 2021