Structure database (LMSD)

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LM IDLMFA01060023
Common Name3-caproyl propionic acid
Systematic Name4-oxo-nonanoic acid
Synonyms-
Exact Mass
172.1099 (neutral)    Calculate m/z:
FormulaC9H16O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
AbbrevFA 9:1;O
LIPIDBANK IDDFA0407
PubChem CID22433
InChIKeyPRDIIROHTWNJDB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12)
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SMILES
C(CCCC)C(=O)CCC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
185.35Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.00Molar
Refractivity
46.02