Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA06000019
Common Name2-heptenal
Systematic Name2-heptenal
Synonyms-
Exact Mass
112.0888 (neutral)    Calculate m/z:
FormulaC7H12O
CategoryFatty Acyls [FA]
Main ClassFatty aldehydes [FA06]
Sub Class-
AbbrevFAL 7:1
PubChem CID5283316
HMDB IDHMDB0033827
CHEBI ID143912
InChIKeyNDFKTBCGKNOHPJ-AATRIKPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
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SMILES
CCCC/C=C/C([H])=O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
133.17Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP1.93Molar
Refractivity
34.73