Structure Database (LMSD)
Common Name
Methyl 2-octynoate
Systematic Name
methyl oct-2-ynoate
Synonyms
- methyl heptine carbonate
3D model of Methyl 2-octynoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
DERMATITIS, DUE TO FACIAL CREAM, CAUSED BY METHYL HEPTINE CARBONATE,
J Am Med Assoc, 1935
J Am Med Assoc, 1935
String Representations
InChiKey (Click to copy)
FRLZQXRXIKQFNS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
SMILES (Click to copy)
C(C#CCCCCC)(=O)OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
0
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
173.92
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
1.74
Molar Refractivity
43.93
Admin
Created at
-
Updated at
21st Mar 2024