Structure Database (LMSD)

Common Name
3-methyl-adipic acid
Systematic Name
3-methyl-hexanedioic acid
Synonyms
LM ID
LMFA01170095
Formula
Exact Mass
Calculate m/z
160.07356
Sum Composition
Status
Active


Main

Classification

String Representations

InChiKey (Click to copy)
SYEOWUNSTUDKGM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
SMILES (Click to copy)
C(=O)(O)CC(C)CCC(=O)O

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 159.54
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.96
Molar Refractivity 38.29

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Created at
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Updated at
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