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129539-99-7 | 2-Pentyn-1-one, 1-(2,2,5-trimethyl-1,3-dioxan-5-yl)-
CAS No: 129539-99-7 Catalog No: AG000Z6Z MDL No:
Product Description
Catalog Number:
AG000Z6Z
Chemical Name:
2-Pentyn-1-one, 1-(2,2,5-trimethyl-1,3-dioxan-5-yl)-
CAS Number:
129539-99-7
Molecular Formula:
C12H18O3
Molecular Weight:
210.2695
IUPAC Name:
1-(2,2,5-trimethyl-1,3-dioxan-5-yl)pent-2-yn-1-one
InChI:
InChI=1S/C12H18O3/c1-5-6-7-10(13)12(4)8-14-11(2,3)15-9-12/h5,8-9H2,1-4H3
InChI Key:
YQLGOVCEDDWOHE-UHFFFAOYSA-N
SMILES:
CCC#CC(=O)C1(C)COC(OC1)(C)C
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.126g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
210.273g/mol
Monoisotopic Mass:
210.126g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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