Structure Database (LMSD)
Common Name
16-bromo-9E-hexadecenoic acid
Systematic Name
16-bromo-9E-hexadecenoic acid
Synonyms
LM ID
LMFA01090012
Formula
C16H29O2Br
Exact Mass
Calculate m/z
332.135091
Status
Curated
3D model of 16-bromo-9E-hexadecenoic 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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Imported from LIPIDAT database. Likely synthetic
String Representations
InChiKey (Click to copy)
GPTUUMAGTKZYRF-HNQUOIGGSA-N
InChi (Click to copy)
InChI=1S/C16H29BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3H,2,4-15H2,(H,18,19)/b3-1+
SMILES (Click to copy)
C(CCCCCCC/C=C/CCCCCCBr)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
19
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
316.94
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
5.99
Molar Refractivity
86.46
Admin
Created at
-
Updated at
14th Dec 2023