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113976-71-9 | 2-Cyclobuten-1-one, 4-hydroxy-2,3-dimethoxy-4-(3-phenyl-1-propyn-1-yl)-
CAS No: 113976-71-9 Catalog No: AG000A7O MDL No:
Product Description
Catalog Number:
AG000A7O
Chemical Name:
2-Cyclobuten-1-one, 4-hydroxy-2,3-dimethoxy-4-(3-phenyl-1-propyn-1-yl)-
CAS Number:
113976-71-9
Molecular Formula:
C15H14O4
Molecular Weight:
258.2693
IUPAC Name:
4-hydroxy-2,3-dimethoxy-4-(3-phenylprop-1-ynyl)cyclobut-2-en-1-one
InChI:
InChI=1S/C15H14O4/c1-18-12-13(16)15(17,14(12)19-2)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,17H,9H2,1-2H3
InChI Key:
IPRBTISUFOEHAW-UHFFFAOYSA-N
SMILES:
COC1=C(OC)C(=O)C1(O)C#CCc1ccccc1
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.089g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
258.273g/mol
Monoisotopic Mass:
258.089g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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