Structure Database (LMSD)

Common Name
2-Hydroxy-2-methylheptan-4-one
Systematic Name
2-Hydroxy-2-methylheptan-4-one
Synonyms
LM ID
LMFA12000099
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
Status
Active
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)
SLBRLDSZDNWJSU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-4-5-7(9)6-8(2,3)10/h10H,4-6H2,1-3H3
SMILES (Click to copy)
CC(C)(O)CC(=O)CCC

Other Databases

CHEBI ID
137719
PubChem CID
56936212

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 1.80
Molar Refractivity 41.34

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Created at
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Updated at
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