Structure Database (LMSD)
Common Name
9,12-dioxo-dodecanoic acid
Systematic Name
9,12-dioxo-dodecanoic acid
Synonyms
LM ID
LMFA01060092
Formula
Exact Mass
Calculate m/z
228.13616
Sum Composition
Status
Curated
3D model of 9,12-dioxo-dodecanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DRCRMCBLQUKXIB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H20O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h10H,1-9H2,(H,15,16)
SMILES (Click to copy)
C(CCCCCCCC(=O)CCC([H])=O)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
16
Rings
0
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
243.40
Topological Polar Surface Area
71.44
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
2.35
Molar Refractivity
60.26
Admin
Created at
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Updated at
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