Structure Database (LMSD)

O OH
Common Name
2,6-dimethyl-nonadecanoic acid
Systematic Name
2,6-dimethyl-nonadecanoic acid
Synonyms
LM ID
LMFA01020033
Formula
C21H42O2
Exact Mass
Calculate m/z
326.31848
Sum Composition
FA 21:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
HYMJVTSGFBXLEJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(2)17-15-18-20(3)21(22)23/h19-20H,4-18H2,1-3H3,(H,22,23)
SMILES (Click to copy)
C(CCCCCCCCC)CCCC(C)CCCC(C)C(=O)O

References

Other Databases

LIPIDBANK ID
DFA7001
PubChem CID
5282614

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 386.80
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.21
Molar Refractivity 100.89

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Created at
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Updated at
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