Structure Database (LMSD)

Common Name
5-hydroxy caproaldehyde
Systematic Name
5-hydroxy-hexanal
Synonyms
LM ID
LMFA06000014
Formula
C6H12O2
Exact Mass
Calculate m/z
116.08373
Sum Composition
FAL 6:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty aldehydes [FA06]

String Representations

InChiKey (Click to copy)
YRMUTQRWVGDUBW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-6(8)4-2-3-5-7/h5-6,8H,2-4H2,1H3
SMILES (Click to copy)
CC(O)CCCC([H])=O

Other Databases

CHEBI ID
179303
PubChem CID
5283313

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 127.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.02
Molar Refractivity 32.11

Admin

Created at
-
Updated at
-