Structure Database (LMSD)
Common Name
1-Acetoxy-2-hydroxy-16-heptadecyn-4-one
Systematic Name
2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate
Synonyms
LM ID
LMFA05000595
Formula
Exact Mass
Calculate m/z
324.23006
Sum Composition
Status
Curated
3D model of 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
HZHSVQVECJXVRP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,19,22H,4-16H2,2H3
SMILES (Click to copy)
C#CCCCCCCCCCCCC(=O)CC(O)COC(C)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
361.86
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
4.37
Molar Refractivity
92.89
Admin
Created at
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Updated at
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