Structure Database (LMSD)

O O
Common Name
Citronellyl cinnamate
Systematic Name
3,7-dimethyloct-6-en-1-yl (2E)-3-phenylprop-2-enoate
Synonyms
LM ID
LMFA07010815
Formula
C19H26O2
Exact Mass
Calculate m/z
286.19328
Sum Composition
WE 19:6
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]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
KMXKQELDKDGFRN-OUKQBFOZSA-N
InChi (Click to copy)
InChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+
SMILES (Click to copy)
C/C(=C\CCC(C)CCOC(/C=C/C1C=CC=CC=1)=O)/C

References

Other Databases

HMDB ID
HMDB0038957
PubChem CID
6437720

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 315.74
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.30
Molar Refractivity 89.37

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Created at
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Updated at
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