Structure database (LMSD)

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LM IDLMFA01150029
Common Name10-(3,4-dimethyl-5-pentylfuran-2-yl)-decanoic acid
Systematic Name10-(5-pentyl-3,4-dimethylfuran-2-yl)-decanoic acid
Synonyms10D5; 3,4-dimethyl-5-pentyl-2-furandecanoic acid
Exact Mass
336.2664 (neutral)    Calculate m/z:
FormulaC21H36O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
AbbrevFA 21:3;O
PubChem CID85564630
HMDB IDHMDB0112067
CHEBI ID186775
InChIKeySWOLPSUMESXJAB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H36O3/c1-4-5-11-14-19-17(2)18(3)20(24-19)15-12-9-7-6-8-10-13-16-21(22)23/h4-16H2,1-3H3,(H,22,23)
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SMILES
C(CC)CCC1=C(C)C(C)=C(CCCCCCCCCC(=O)O)O1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings1Rotatable Bonds14
 van der Waals
Molecular Volume
367.05Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.38Molar
Refractivity
99.69