Structure Database (LMSD)

Common Name
Citronellic acid
Systematic Name
3,7-dimethyl-6-octenoic acid
Synonyms
  • Rhodinic acid
LM ID
LMFA01020104
Status
Active
Exact Mass
Calculate m/z
170.13068
Formula
Abbrev


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)
GJWSUKYXUMVMGX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
SMILES (Click to copy)
C(=C(/C)\C)/CCC(C)CC(=O)O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 193.86
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.84
Molar Refractivity 50.08

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Created at
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Updated at
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