Structure Database (LMSD)

Common Name
Hexyl (R)-3-hydroxybutyrate
Systematic Name
Hexyl (R)-3-hydroxybutyrate
Synonyms
  • WE(6:0/4:0(3OH[R]))
LM ID
LMFA07010583
Formula
C10H20O3
Exact Mass
Calculate m/z
188.141245
Sum Composition
WE 10:0;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
NUOMIZNYSYMUJI-SECBINFHSA-N
InChi (Click to copy)
InChI=1S/C10H20O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h9,11H,3-8H2,1-2H3/t9-/m1/s1
SMILES (Click to copy)
O=C(C[C@H](O)C)OCCCCCC

Other Databases

CHEBI ID
179159
PubChem CID
56936001

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 205.29
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.45
Molar Refractivity 52.40

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Updated at
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