Structure database (LMSD)

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LM IDLMFA06000021
Common Name4-heptenal
Systematic Name4-heptenal
Synonyms-
Exact Mass
112.0888 (neutral)    Calculate m/z:
FormulaC7H12O
CategoryFatty Acyls [FA]
Main ClassFatty aldehydes [FA06]
Sub Class-
AbbrevFAL 7:1
PubChem CID5283318
InChIKeyVVGOCOMZRGWHPI-ONEGZZNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3+
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SMILES
CC/C=C/CCC([H])=O
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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