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145544-03-2 | 1,3-Dioxane-4,6-dione, 2,2-dimethyl-5,5-di-2-propyn-1-yl-
CAS No: 145544-03-2 Catalog No: AG001D6F MDL No:MFCD00052910
Product Description
Catalog Number:
AG001D6F
Chemical Name:
1,3-Dioxane-4,6-dione, 2,2-dimethyl-5,5-di-2-propyn-1-yl-
CAS Number:
145544-03-2
Molecular Formula:
C12H12O4
Molecular Weight:
220.2213
MDL Number:
MFCD00052910
IUPAC Name:
2,2-dimethyl-5,5-bis(prop-2-ynyl)-1,3-dioxane-4,6-dione
InChI:
InChI=1S/C12H12O4/c1-5-7-12(8-6-2)9(13)15-11(3,4)16-10(12)14/h1-2H,7-8H2,3-4H3
InChI Key:
HDHKCKPOZJSAJR-UHFFFAOYSA-N
SMILES:
C#CCC1(CC#C)C(=O)OC(OC1=O)(C)C
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.224g/mol
Monoisotopic Mass:
220.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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