Structure Database (LMSD)

Common Name
3-hydroxy-isoheptanoic acid
Systematic Name
3-hydroxy-6-methyl-hexanoic acid
Synonyms
LM ID
LMFA01050395
Formula
Exact Mass
Calculate m/z
160.109945
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
BVAXVQDOCBTYID-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O3/c1-6(2)3-4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)
SMILES (Click to copy)
C(=O)(O)CC(O)CCC(C)C

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 170.69
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 1.54
Molar Refractivity 42.84

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Created at
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Updated at
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