Structure Database (LMSD)

Common Name
4-Methylheptane-3,5-dione
Systematic Name
4-Methylheptane-3,5-dione
Synonyms
LM ID
LMFA12000241
Status
Active
Exact Mass
Calculate m/z
142.09938
Formula
C8H14O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
FIJLPSJMPXGRJL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h6H,4-5H2,1-3H3
SMILES (Click to copy)
CCC(=O)C(C)C(=O)CC

References

Other Databases

CHEBI ID
180304
PubChem CID
3013982

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.58
Molar Refractivity 39.76

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Created at
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Updated at
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