Structure Database (LMSD)
Common Name
3,4-dihydroxy-4-methylhexadecanoic acid
Systematic Name
2,5-dideoxy-4-C-dodecylpentonic acid
Synonyms
- 3,4-dihydroxy-4-methylpalmitic acid
LM ID
LMFA01050488
Formula
Exact Mass
Calculate m/z
302.24571
Sum Composition
Status
Active
3D model of 3,4-dihydroxy-4-methylhexadecanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NACNPFXTZNCJJY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-17(2,21)15(18)14-16(19)20/h15,18,21H,3-14H2,1-2H3,(H,19,20)
SMILES (Click to copy)
C(=O)(O)CC(O)C(C)(O)CCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
335.18
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.46
Molar Refractivity
86.37
Admin
Created at
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Updated at
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