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89201-18-3 | 2-Pentene-1,4-dione, 3-acetyl-1-phenyl-
CAS No: 89201-18-3 Catalog No: AG00457D MDL No:
Product Description
Catalog Number:
AG00457D
Chemical Name:
2-Pentene-1,4-dione, 3-acetyl-1-phenyl-
CAS Number:
89201-18-3
Molecular Formula:
C13H12O3
Molecular Weight:
216.2326
IUPAC Name:
3-acetyl-1-phenylpent-2-ene-1,4-dione
InChI:
InChI=1S/C13H12O3/c1-9(14)12(10(2)15)8-13(16)11-6-4-3-5-7-11/h3-8H,1-2H3
InChI Key:
FLKVZDRMNYIBTD-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)C=C(C(=O)C)C(=O)C
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.079g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.236g/mol
Monoisotopic Mass:
216.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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