Structure Database (LMSD)
Common Name
3-Methylsubericacid
Systematic Name
3-methylsuberic acid
Synonyms
3D model of 3-Methylsubericacid
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)
QIOYMVALOOEDDF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O4/c1-7(6-9(12)13)4-2-3-5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
SMILES (Click to copy)
OC(CC(C)CCCCC(=O)O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
13
Rings
0
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
194.14
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
1.74
Molar Refractivity
47.52
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Created at
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Updated at
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