Structure Database (LMSD)

O O
Common Name
Citronellyl acetate
Systematic Name
Synonyms
LM ID
LMPR0102010015
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Acyclic monoterpenoids [PR010201]

String Representations

InChiKey (Click to copy)
JOZKFWLRHCDGJA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
SMILES (Click to copy)
C/C(/C)=C/CCC(CCOC(C)=O)C

References

Other Databases

KEGG ID
C12298
HMDB ID
HMDB0034160
CHEBI ID
70478
PubChem CID
9017

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 228.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.61
Molar Refractivity 59.57

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Created at
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Updated at
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