Structure Database (LMSD)

Common Name
4,6-Decadiyn-1-ol isovalerate
Systematic Name
deca-4,6-diyn-1-yl 3-methylbutanoate
Synonyms
  • WE 10:4(4Y,6Y)/4:0(3Me)
  • WE(10:4(4Y,6Y)/4:0(3Me))
LM ID
LMFA07010766
Formula
C15H22O2
Exact Mass
Calculate m/z
234.16198
Sum Composition
WE 15:4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
NVMLEKVHEUTCIU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3
SMILES (Click to copy)
C(OC(=O)CC(C)C)CCC#CC#CCCC

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

Other Databases

HMDB ID
HMDB0038914
CHEBI ID
168311
PubChem CID
528753

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 272.44
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.45
Molar Refractivity 70.60

Admin

Created at
-
Updated at
11th Aug 2023