Structure Database (LMSD)

Common Name
(2R)-octane-1,2-diol
Systematic Name
(2R)-octane-1,2-diol
Synonyms
LM ID
LMFA05000548
Formula
C8H18O2
Exact Mass
Calculate m/z
146.13068
Sum Composition
FOH 8:0;O
Status
Curated
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)
AEIJTFQOBWATKX-MRVPVSSYSA-N
InChi (Click to copy)
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1
SMILES (Click to copy)
C(CCCCC)[C@@H](O)CO

Other Databases

CHEBI ID
37874
PubChem CID
6994435
PDB ID
7F2

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
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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