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
Main
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
References
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