Structure Database (LMSD)
Common Name
14,16-dibromo-7E,13E,15Z-hexadecatrien-5-ynoic acid
Systematic Name
14,16-dibromo-7E,13E,15Z-hexadecatrien-5-ynoic acid
Synonyms
LM ID
LMFA01090114
Formula
C16H20Br2O2
Exact Mass
Calculate m/z
401.983002
Status
Curated
3D model of 14,16-dibromo-7E,13E,15Z-hexadecatrien-5-ynoic 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
unclassified Oceanapia
(#2630446)
Demospongiae
(#6042)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Prog Lipid Res, 2002
Pubmed ID:
11958814
String Representations
InChiKey (Click to copy)
VDRFUGQYPWWVGI-FRJBALQRSA-N
InChi (Click to copy)
InChI=1S/C16H20Br2O2/c17-14-13-15(18)11-9-7-5-3-1-2-4-6-8-10-12-16(19)20/h1-2,11,13-14H,3,5,7-10,12H2,(H,19,20)/b2-1+,14-13-,15-11+
SMILES (Click to copy)
C(CCCC#C/C=C/CCCC/C=C(/Br)\C=C/Br)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
325.66
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
5.55
Molar Refractivity
91.95
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Updated at
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