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885357-75-5 | 2-Butyne-1,4-dione, 1,4-bis(2,5-dimethylphenyl)-
CAS No: 885357-75-5 Catalog No: AG004586 MDL No:
Product Description
Catalog Number:
AG004586
Chemical Name:
2-Butyne-1,4-dione, 1,4-bis(2,5-dimethylphenyl)-
CAS Number:
885357-75-5
Molecular Formula:
C20H18O2
Molecular Weight:
290.3557
IUPAC Name:
1,4-bis(2,5-dimethylphenyl)but-2-yne-1,4-dione
InChI:
InChI=1S/C20H18O2/c1-13-5-7-15(3)17(11-13)19(21)9-10-20(22)18-12-14(2)6-8-16(18)4/h5-8,11-12H,1-4H3
InChI Key:
JGIJLYDJIXHAQG-UHFFFAOYSA-N
SMILES:
O=C(c1cc(C)ccc1C)C#CC(=O)c1cc(C)ccc1C
Properties
Complexity:
450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
290.131g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
290.362g/mol
Monoisotopic Mass:
290.131g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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