Structure Database (LMSD)

Common Name
3-(Hydroxymethyl)-2-octanone
Systematic Name
3-(hydroxymethyl)octan-2-one
Synonyms
LM ID
LMFA05000624
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
FOH 9:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
XLFYWCDNLLZTIW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3
SMILES (Click to copy)
CCCCCC(CO)C(C)=O

Other Databases

HMDB ID
HMDB0037164
CHEBI ID
179882
PubChem CID
62148

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.05
Molar Refractivity 45.89

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Updated at
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