Structure Database (LMSD)

Common Name
6-hydroxy-4-dodecanolide
Systematic Name
6-hydroxy-4-dodecanolide
Synonyms
LM ID
LMFA07040043
Formula
C12H22O3
Exact Mass
Calculate m/z
214.156895
Sum Composition
FA 12:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Idea leuconoe (#76237)
Insecta (#50557)
Male sex pheromone of a giant danaine butterfly,Idea leuconoe.,
J Chem Ecol, 1996
Pubmed ID: 24227617

String Representations

InChiKey (Click to copy)
YMOFCPXBTKJSSO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O3/c1-2-3-4-5-6-10(13)9-11-7-8-12(14)15-11/h10-11,13H,2-9H2,1H3
SMILES (Click to copy)
C1(OC(CC(O)CCCCCC)CC1)=O

Other Databases

CHEBI ID
180011
PubChem CID
54516149

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 227.53
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.99
Molar Refractivity 59.52

Admin

Created at
-
Updated at
4th Apr 2022