Structure Database (LMSD)

OH O
Common Name
2,5-dimethyl-dodecanoic acid
Systematic Name
2,5-dimethyl-dodecanoic acid
Synonyms
LM ID
LMFA01020189
Formula
C14H28O2
Exact Mass
Calculate m/z
228.20893
Sum Composition
FA 14:0
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)
ABQDDNHUZOOWMZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)
SMILES (Click to copy)
C(C(C)CCC(C)CCCCCCC)(=O)O

References

Other Databases

LIPIDAT ID
3142
CHEBI ID
179792
PubChem CID
5312290

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 265.70
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.48
Molar Refractivity 68.57

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Created at
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Updated at
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