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118041-91-1 | 2-Cyclobuten-1-one, 4-(1-hexyn-1-yl)-4-hydroxy-3-methoxy-2-phenyl-
CAS No: 118041-91-1 Catalog No: AG000IC5 MDL No:
Product Description
Catalog Number:
AG000IC5
Chemical Name:
2-Cyclobuten-1-one, 4-(1-hexyn-1-yl)-4-hydroxy-3-methoxy-2-phenyl-
CAS Number:
118041-91-1
Molecular Formula:
C17H18O3
Molecular Weight:
270.3230
IUPAC Name:
4-hex-1-ynyl-4-hydroxy-3-methoxy-2-phenylcyclobut-2-en-1-one
InChI:
InChI=1S/C17H18O3/c1-3-4-5-9-12-17(19)15(18)14(16(17)20-2)13-10-7-6-8-11-13/h6-8,10-11,19H,3-5H2,1-2H3
InChI Key:
PMTGZJUSLHAOMW-UHFFFAOYSA-N
SMILES:
CCCCC#CC1(O)C(=O)C(=C1OC)c1ccccc1
Properties
Complexity:
471
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.126g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
270.328g/mol
Monoisotopic Mass:
270.126g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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