Structure Database (LMSD)

O O
Common Name
Citronellyl isovalerate
Systematic Name
3,7-dimethyloct-6-en-1-yl 3-methylbutanoate
Synonyms
LM ID
LMFA07010818
Formula
C15H28O2
Exact Mass
Calculate m/z
240.20893
Sum Composition
WE 15:1
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]

String Representations

InChiKey (Click to copy)
WZTNQQJXPYEGAF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3
SMILES (Click to copy)
C/C(=C\CCC(C)CCOC(CC(C)C)=O)/C

References

Other Databases

HMDB ID
HMDB0038954
CHEBI ID
171853
PubChem CID
111440

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 280.36
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.63
Molar Refractivity 73.35

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Created at
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Updated at
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