Structure Database (LMSD)

Common Name
2S,4R-Dimethyl-5S-hexanolide
Systematic Name
2S,4R-Dimethyl-5S-hexanolide
Synonyms
  • (2S,4R,5S)-2,4-Dimethyl-5-hexanolide
LM ID
LMFA07040009
Status
Active
Exact Mass
Calculate m/z
142.09938
Formula
C8H14O2
Abbrev
FA 8:1
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
VKOQCQOCLWZTTK-VQVTYTSYSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3/t5-,6+,7+/m1/s1
SMILES (Click to copy)
C1[C@H](C)C(=O)O[C@@H](C)[C@@H]1C

References

Comments
Pherobase Semiochemicals

Other Databases

CHEBI ID
180303
PubChem CID
10888023

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 149.54
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.88
Molar Refractivity 39.01

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Created at
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Updated at
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