Structure database (LMSD)

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LM IDLMFA01090030
Common Name7-bromo-5-heptynoic acid
Systematic Name7-bromo-5-heptynoic acid
Synonyms5-Heptynoic acid, 7-bromo-; 7-Bromo-5-heptynoic acid
Exact Mass
203.9786 (neutral)    Calculate m/z:
FormulaC7H9BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103]
LIPIDAT ID2397
PubChem CID5312953
InChIKeyMEPYEDWQGLFULE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H9BrO2/c8-6-4-2-1-3-5-7(9)10/h1,3,5-6H2,(H,9,10)
SMILESC(CCCC#CCBr)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
158.60Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.92Molar
Refractivity
43.55