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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01090010
Common Name16-bromo-hexadecanoic acid
Systematic Name16-bromo-hexadecanoic acid
Synonyms-
Exact Mass
334.1507 (neutral)    Calculate m/z:
FormulaC16H31BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
LIPIDAT ID2403
PubChem CID620397
InChIKeyPFNCOYVEMJYEED-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H31BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)
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SMILES
C(CCCCCCCCCCCCCCCBr)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
319.58Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.21Molar
Refractivity
86.56