Structure Database (LMSD)
Common Name
Methyl octynecarboxylate
Systematic Name
methyl non-2-ynoate
Synonyms
3D model of Methyl octynecarboxylate
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
String Representations
InChiKey (Click to copy)
NTLJTUMJJWVCTL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3
SMILES (Click to copy)
C(CCCCCC)#CC(OC)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
12
Rings
0
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
191.22
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
2.13
Molar Refractivity
48.55
Admin
Created at
-
Updated at
6th Jun 2022