Structure Database (LMSD)

Common Name
Rhodinyl isobutyrate
Systematic Name
3,7-dimethyloct-7-en-1-yl 2-methylpropanoate
Synonyms
LM ID
LMFA07011013
Status
Active
Exact Mass
Calculate m/z
226.19328
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)
KHCGLDOOFYZQKU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3
SMILES (Click to copy)
CC(CCCC(C)CCOC(=O)C(C)C)=C

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 263.06
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.24
Molar Refractivity 68.73

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Created at
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Updated at
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