Structure Database (LMSD)

Common Name
octane-1,8-diol
Systematic Name
octane-1,8-diol
Synonyms
  • -
LM ID
LMFA05000683
Formula
C8H18O2
Exact Mass
Calculate m/z
146.13068
Sum Composition
FOH 8:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
OEIJHBUUFURJLI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
SMILES (Click to copy)
C(CCCCCCCO)O

Other Databases

KEGG ID
C14218
CHEBI ID
44630
PubChem CID
69420
PDB ID
ODI

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 164.54
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 1.88
Molar Refractivity 42.85

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Created at
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Updated at
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