Structure Database (LMSD)

Common Name
(3R,5Z)-5-Octene-1,3-diol
Systematic Name
(5Z)-oct-5-ene-1,3-diol
Synonyms
LM ID
LMFA05000556
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
Sum Composition
FOH 8:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

String Representations

InChiKey (Click to copy)
QTHIKVMVWXLPKQ-ARJAWSKDSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h3-4,8-10H,2,5-7H2,1H3/b4-3-
SMILES (Click to copy)
CC/C=C\CC(O)CCO

Other Databases

HMDB ID
HMDB0030368
CHEBI ID
179938
PubChem CID
21159437

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 161.90
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 1.66
Molar Refractivity 42.76

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Created at
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Updated at
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