Structure Database (LMSD)

Common Name
2,6-Dimethyl-7-octene-2,3,6-triol
Systematic Name
2,6-dimethyloct-7-ene-2,3,6-triol
Synonyms
LM ID
LMFA05000610
Formula
C10H20O3
Exact Mass
Calculate m/z
188.141245
Sum Composition
FOH 10:1;O2
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)
CNYFGLAROLNGDG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3
SMILES (Click to copy)
OC(C(O)(C)C)CCC(O)(C=C)C

Other Databases

HMDB ID
HMDB0038186
CHEBI ID
171754
PubChem CID
15241411

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 205.29
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 1.69
Molar Refractivity 53.90

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Created at
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Updated at
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