Structure Database (LMSD)

Common Name
2-Methylheptan-4-one
Systematic Name
2-Methylheptan-4-one
Synonyms
LM ID
LMFA12000100
Formula
C8H16O
Exact Mass
Calculate m/z
128.120115
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

String Representations

InChiKey (Click to copy)
AKRJXOYALOGLHQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
SMILES (Click to copy)
CC(C)CC(=O)CCC

Other Databases

PubChem CID
69378

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 153.11
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.40
Molar Refractivity 39.37

Admin

Created at
-
Updated at
-