Structure Database (LMSD)
Common Name
Isopropyl 3-methylbutanoate
Systematic Name
propan-2-yl 3-methylbutanoate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Isopropyl 3-methylbutanoate
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)
ZOIRKXLFEHOVER-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3
SMILES (Click to copy)
CC(CC(OC(C)C)=O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
10
Rings
0
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
161.90
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
2.27
Molar Refractivity
41.20
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Created at
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Updated at
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