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89647-85-8 | 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-7-methoxy-4-(1-methylethyl)-
CAS No: 89647-85-8 Catalog No: AG003VJR MDL No:
Product Description
Catalog Number:
AG003VJR
Chemical Name:
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-7-methoxy-4-(1-methylethyl)-
CAS Number:
89647-85-8
Molecular Formula:
C11H14O3
Molecular Weight:
194.2271
IUPAC Name:
2-hydroxy-3-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
InChI:
InChI=1S/C11H14O3/c1-7(2)8-4-5-10(14-3)11(13)9(12)6-8/h4-7H,1-3H3,(H,12,13)
InChI Key:
ZYYHMKILZXXIBU-UHFFFAOYSA-N
SMILES:
COc1ccc(cc(c1=O)O)C(C)C
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.094g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
194.23g/mol
Monoisotopic Mass:
194.094g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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