Structure Database (LMSD)

O OH
Common Name
neostearic acid
Systematic Name
15,15-dimethyl-hexadecanoic acid
Synonyms
LM ID
LMFA01020094
Formula
C18H36O2
Exact Mass
Calculate m/z
284.27153
Sum Composition
FA 18:0
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)
DYIMLZQLABJBJH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O2/c1-18(2,3)16-14-12-10-8-6-4-5-7-9-11-13-15-17(19)20/h4-16H2,1-3H3,(H,19,20)
SMILES (Click to copy)
C(CCCCCCCCCCC(C)(C)C)CCC(=O)O

References

Other Databases

LIPIDBANK ID
DFA7062
PubChem CID
5282647

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 334.90
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.19
Molar Refractivity 87.11

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Created at
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Updated at
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