Structure database (LMSD)

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LM IDLMFA01050371
Common Name6-hydroxy-3-isopropenylheptanoic acid
Systematic Name6-hydroxy-3-(prop-1-en-2-yl)heptanoic acid
Synonyms6-hydroxy-3-(1-methylethenyl)heptanoic acid
Exact Mass
186.1256 (neutral)    Calculate m/z:
FormulaC10H18O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
AbbrevFA 10:1;O
PubChem CID4488499
CHEBI ID50452
InChIKeyNQYDFAGFKCSWGI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)
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SMILES
C(CCC(C(C)=C)CC(O)=O)(C)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
202.65Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP2.10Molar
Refractivity
51.98