Structure Database (LMSD)
Common Name
3-bromo-2Z-heptenoic acid
Systematic Name
3-bromo-2Z-heptenoic acid
Synonyms
LM ID
LMFA01090001
Formula
C7H11O2Br
Exact Mass
Calculate m/z
205.994241
Status
Active
3D model of 3-bromo-2Z-heptenoic acid
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)
ZWQSWMXYEPWSRT-WAYWQWQTSA-N
InChi (Click to copy)
InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-
SMILES (Click to copy)
C(C)CC/C(/Br)=C/C(O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
10
Rings
0
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
161.24
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
2.54
Molar Refractivity
44.17
Admin
Created at
-
Updated at
14th Dec 2023