Structure Database (LMSD)

O O
Common Name
Dodecyl 2-methylpropanoate
Systematic Name
dodecyl 2-methylpropanoate
Synonyms
LM ID
LMFA07010842
Formula
C16H32O2
Exact Mass
Calculate m/z
256.24023
Sum Composition
WE 16:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
LDPLLPONRGVDGK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h15H,4-14H2,1-3H3
SMILES (Click to copy)
CC(C(OCCCCCCCCCCCC)=O)C

References

Other Databases

HMDB ID
HMDB0036210
CHEBI ID
174372
PubChem CID
243691

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 300.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.39
Molar Refractivity 78.13

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Updated at
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