Structure Database (LMSD)

O H
Common Name
3-heptenal
Systematic Name
3-heptenal
Synonyms
LM ID
LMFA06000020
Formula
C7H12O
Exact Mass
Calculate m/z
112.088815
Sum Composition
FAL 7:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ORAQCSKNITWHDW-SNAWJCMRSA-N
InChi (Click to copy)
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h4-5,7H,2-3,6H2,1H3/b5-4+
SMILES (Click to copy)
CCC/C=C/CC([H])=O

References

Other Databases

PubChem CID
5283317

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 133.17
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 1.93
Molar Refractivity 34.73

Admin

Created at
-
Updated at
-