Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020114
Common Name3-methyl-2Z-pentenoic acid
Systematic Name3-methyl-2Z-pentenoic acid
Synonyms-
Exact Mass
114.0681 (neutral)    Calculate m/z:
FormulaC6H10O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 6:1
LIPIDBANK IDDFA7082
PubChem CID5282658
InChIKeyRSFQOQOSOMBPEJ-PLNGDYQASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4-
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SMILES
C(=C(/C)\CC)\C(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
124.66Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.43Molar
Refractivity
31.68