Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050367
Common Nameoct-1-en-3S-ol
Systematic Nameoct-1-en-3S-ol
Synonyms-
Exact Mass
128.1201 (neutral)    Calculate m/z:
FormulaC8H16O
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 8:0;O
PubChem CID2724898
CHEBI ID46735
InChIKeyVSMOENVRRABVKN-MRVPVSSYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1
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SMILES
C([C@H](CCCCC)O)=C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
153.11Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP2.40Molar
Refractivity
40.86