Structure Database (LMSD)

Common Name
2,6-Dimethyl-1,8-octanedioic acid
Systematic Name
2,6-Dimethyl-1,8-octanedioic acid
Synonyms
LM ID
LMFA01170129
Formula
C10H18O4
Exact Mass
Calculate m/z
202.12051
Sum Composition
FA 10:1;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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
YXTSFTNUPXGYDZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
SMILES (Click to copy)
C(C(C)CCCC(C)CC(O)=O)(=O)O

Other Databases

CHEBI ID
180323
PubChem CID
193373

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 211.44
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 1.99
Molar Refractivity 52.07

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Created at
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Updated at
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