Structure Database (LMSD)
Common Name
14,16-dibromo-7E,9E,13E,15Z-hexadecatetraen-5-ynoic acid
Systematic Name
14,16-dibromo-7E,9E,13E,15Z-hexadecatetraen-5-ynoic acid
Synonyms
LM ID
LMFA01090115
Formula
C16H18Br2O2
Exact Mass
Calculate m/z
399.967352
Status
Active
3D model of 14,16-dibromo-7E,9E,13E,15Z-hexadecatetraen-5-ynoic acid
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)
IHOLWXBXQZKMFH-IYFNMWFESA-N
InChi (Click to copy)
InChI=1S/C16H18Br2O2/c17-14-13-15(18)11-9-7-5-3-1-2-4-6-8-10-12-16(19)20/h1-3,5,11,13-14H,7-10,12H2,(H,19,20)/b2-1+,5-3+,14-13-,15-11+
SMILES (Click to copy)
C(CCCC#C/C=C/C=C/CC/C=C(/Br)\C=C/Br)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Oceanapia
(#2630446)
Demospongiae
(#6042)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Prog Lipid Res, 2002
Pubmed ID:
11958814
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
323.02
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
5.32
Molar Refractivity
91.85
Admin
Created at
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Updated at
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