Structure database (LMSD)

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LM IDLMFA01050025
Common Name(+)-3-hydroxy pelargonic acid
Systematic Name3-hydroxy-nonanoic acid
Synonyms-
Exact Mass
174.1256 (neutral)    Calculate m/z:
FormulaC9H18O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
LIPIDBANK IDDFA0291
PubChem CID36599
HMDB IDHMDB0031513
CAYMAN ID24611
InChIKeyXBUXARJOYUQNTC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C9H18O3/c1-2-3-4-5-6-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
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SMILES
C(O)(CCCCCC)CC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
187.99Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP2.08Molar
Refractivity
47.53