Structure Database (LMSD)

Common Name
2,11-dimethylstearic acid
Systematic Name
2,11-dimethyloctadecanoic acid
Synonyms
LM ID
LMFA01020415
Formula
C20H40O2
Exact Mass
Calculate m/z
312.30283
Sum Composition
FA 20:0
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ircinia felix (#275432)
Demospongiae (#6042)
Fatty acids, fatty acid analogues and their derivatives,
Nat Prod Rep, 1998

String Representations

InChiKey (Click to copy)
INEPFJOQBUBZAB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H40O2/c1-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(3)20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)
SMILES (Click to copy)
C(C(C)CCCCCCCCC(C)CCCCCCC)(=O)O

Other Databases

PubChem CID
22251920

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 369.5
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.82
Molar Refractivity 96.28

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Updated at
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