Structure Database (LMSD)

Common Name
3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid
Systematic Name
3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid
Synonyms
LM ID
LMFA01170130
Formula
C12H18O4
Exact Mass
Calculate m/z
226.12051
Sum Composition
FA 12:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
DCSNNHVJJADJBX-JKHSSWLHSA-N
InChi (Click to copy)
InChI=1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h4,8H,3,5-7H2,1-2H3,(H,13,14)(H,15,16)/b9-4+,10-8+
SMILES (Click to copy)
C(/C=C(\C)/CC/C=C(\C)/CCC(O)=O)(=O)O

Other Databases

CHEBI ID
186672
PubChem CID
14216440

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 240.76
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.61
Molar Refractivity 61.25

Admin

Created at
-
Updated at
-