Structure Database (LMSD)
Common Name
3-bromohexadecanoic acid
Systematic Name
3-bromohexadecanoic acid
Synonyms
- C16:1n-13
LM ID
LMFA01090160
Formula
C16H31O2Br
Exact Mass
Calculate m/z
334.150741
Status
Curated
3D model of 3-bromohexadecanoic 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)
RGAZRPDRVKDCPI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15H,2-14H2,1H3,(H,18,19)
SMILES (Click to copy)
C(CC(Br)CCCCCCCCCCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
19
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
319.58
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.21
Molar Refractivity
86.56
Admin
Created at
-
Updated at
14th Dec 2023