Structure Database (LMSD)

O O
Common Name
Citronellyl trans-2-methyl-2-butenoate
Systematic Name
3,7-dimethyloct-6-en-1-yl (2E)-2-methylbut-2-enoate
Synonyms
LM ID
LMFA07010821
Formula
C15H26O2
Exact Mass
Calculate m/z
238.19328
Sum Composition
WE 15:2
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)
UCFQYMKLDPWFHZ-MKMNVTDBSA-N
InChi (Click to copy)
InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6+
SMILES (Click to copy)
O=C(/C(/C)=C/C)OCCC(C)CC/C=C(/C)\C

References

Other Databases

HMDB ID
HMDB0032209
PubChem CID
6386037

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 277.72
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.55
Molar Refractivity 73.33

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Created at
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Updated at
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