Structure Database (LMSD)

Common Name
pentadeca-1Z,7Z,13Z-trien-9,11-diyne
Systematic Name
pentadeca-1Z,7Z,13Z-trien-9,11-diyne
Synonyms
LM ID
LMFA11000713
Formula
Exact Mass
Calculate m/z
198.14085
Status
Active

Classification

Category
Main Class
Sub Class

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Erigeron philadelphicus (#72930)
Magnoliopsida (#3398)
Isomeric epoxides of matricaria ester from erigeron philadelphicus,
Phytochemistry, 1986

String Representations

InChiKey (Click to copy)
XOARYMGRKLMBDE-VPHYMXCRSA-N
InChi (Click to copy)
InChI=1S/C15H18/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-4,6,13,15H,1,5,7,9,11H2,2H3/b6-4+,15-13-
SMILES (Click to copy)
C(=C/C#CC#C/C=C/C)/CCCCC=C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 249.58
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 3.87
Molar Refractivity 68.17

Admin

Created at
-
Updated at
-