Structure database (LMSD)

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LM IDLMFA01040036
Common Namemethyl 9-butylperoxy-10,12-octadecadienoate
Systematic Namemethyl 9-butylperoxy-10,12-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 IDDFA8048
PubChem CID5282871
InChIKeyXVZNKFOXXKMPCH-IZAPIVEJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H42O4/c1-6-7-8-9-10-12-15-18-21(26-27-23(2,3)4)19-16-13-11-14-17-20-22(24)25-5/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3/b12-10+,18-15+
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SMILES
C(=C/C=C/CCCCC)\C(OOC(C)(C)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