Structure database (LMSD)

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LM IDLMFA01040037
Common Namemethyl 13-butylperoxy-9,11-octadecadienoate
Systematic Namemethyl 13-butylperoxy-9,11-octadecadienoate
Synonyms-
Exact Mass
382.3083 (neutral)    Calculate m/z:
FormulaC23H42O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroperoxy fatty acids [FA0104]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
AbbrevFA 23:2;O2
LIPIDBANK IDDFA8049
PubChem CID5282872
InChIKeyGUWYTNFTPALBOJ-AEPWDTSSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H42O4/c1-6-7-15-18-21(26-27-23(2,3)4)19-16-13-11-9-8-10-12-14-17-20-22(24)25-5/h11,13,16,19,21H,6-10,12,14-15,17-18,20H2,1-5H3/b13-11+,19-16+
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SMILES
C(/C=C/C(OOC(C)(C)C)CCCCC)=C\CCCCCCCC(=O)OC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
433.70Topological Polar
Surface Area
44.76Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP7.27Molar
Refractivity
113.49