Structure Database (LMSD)

Common Name
Citronellyl acetate
Systematic Name
Synonyms
LM ID
LMPR0102010015
Status
Active
Exact Mass
Calculate m/z
198.16198
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
HMDB ID
CHEBI ID
PubChem CID

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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