Structure Database (LMSD)

Common Name
(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate
Systematic Name
(8Z)-dec-8-en-4,6-diyn-1-yl 3-methylbutanoate
Synonyms
  • WE 10:3(4Y,6Y,8Z)/4:0(3Me)
  • WE(10:3(4Y,6Y,8Z)/4:0(3Me))
LM ID
LMFA07010705
Formula
C15H20O2
Exact Mass
Calculate m/z
232.14633
Sum Composition
WE 15:5
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]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Carthamus tinctorius (#4222)
Magnoliopsida (#3398)
Polyacetylenverbindungen, 182. Weitere Acetylenverbindungen aus Carthamus tinctorius L.,
Organische Chemie, 1970

String Representations

InChiKey (Click to copy)
KWRUHFXUFNAAJG-PLNGDYQASA-N
InChi (Click to copy)
InChI=1S/C15H20O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,14H,10-13H2,1-3H3/b5-4-
SMILES (Click to copy)
O(CCCC#CC#C/C=C\C)C(CC(C)C)=O

Other Databases

HMDB ID
HMDB0031000
CHEBI ID
169760
PubChem CID
5352705

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 269.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.22
Molar Refractivity 70.50

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Created at
-
Updated at
11th Jul 2023