Structure database (LMSD)

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LM IDLMFA07011026
Common NameTiglyl tiglate
Systematic Name[(E)-2-methylbut-2-enyl] (E)-2-methylbut-2-enoate
SynonymsC08546; AC1NQY63; 2-Methyl-2-butenyl 2-methylcrotonate; [(E)-2-methylbut-2-
enyl] (E)-2-methylbut-2-enoate
Exact Mass
168.1150 (neutral)    Calculate m/z:
FormulaC10H16O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID5281188
KEGG IDC08546
InChIKeyQJXVZKLQKPUDPW-XVYDYJIPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+
SMILESO(C(/C(=C/C)/C)=O)C/C(=C/C)/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
191.22Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.75Molar
Refractivity
50.31