Structure Database (LMSD)

Common Name
5R-Hydroxy-4S-methylheptan-3-one
Systematic Name
5R-Hydroxy-4S-methylheptan-3-one
Synonyms
LM ID
LMFA12000093
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
GEZUGFBWAPDBGZ-NKWVEPMBSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-4-7(9)6(3)8(10)5-2/h6-7,9H,4-5H2,1-3H3/t6-,7+/m0/s1
SMILES (Click to copy)
CCC(=O)[C@@H](C)[C@H](O)CC

Other Databases

CHEBI ID
179954
PubChem CID
155663

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 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.66
Molar Refractivity 41.27

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Created at
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Updated at
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