Structure Database (LMSD)
Common Name
4-methyl-tridecanedioic acid
Systematic Name
4-methyl-tridecanedioic acid
Synonyms
LM ID
LMFA01170017
Formula
Exact Mass
Calculate m/z
258.18311
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 4-methyl-tridecanedioic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CBWZQKMGWFWYMF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H26O4/c1-12(10-11-14(17)18)8-6-4-2-3-5-7-9-13(15)16/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
SMILES (Click to copy)
C(CCC(C)CCCCCCCCC(=O)O)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
0
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
280.64
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.69
Molar Refractivity
70.61
Admin
Created at
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Updated at
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