Structure Database (LMSD)

Common Name
3-(Hydroxymethyl)-2-heptanone
Systematic Name
3-(hydroxymethyl)heptan-2-one
Synonyms
LM ID
LMFA05000623
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
Sum Composition
FOH 8:1;O
Status
Active
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)
MHOXVRWQBOAOAU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3
SMILES (Click to copy)
CC(=O)C(CO)CCCC

Other Databases

HMDB ID
HMDB0036165
CHEBI ID
179943
PubChem CID
5362561

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
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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