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
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
Other Databases
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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