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115876-95-4 | 2,4,6-Cycloheptatrien-1-one, 2-(acetyloxy)-5-methoxy-
CAS No: 115876-95-4 Catalog No: AG000H15 MDL No:
Product Description
Catalog Number:
AG000H15
Chemical Name:
2,4,6-Cycloheptatrien-1-one, 2-(acetyloxy)-5-methoxy-
CAS Number:
115876-95-4
Molecular Formula:
C10H10O4
Molecular Weight:
194.1840
IUPAC Name:
(4-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
InChI:
InChI=1S/C10H10O4/c1-7(11)14-10-6-4-8(13-2)3-5-9(10)12/h3-6H,1-2H3
InChI Key:
NDHISNMUYAMLPD-UHFFFAOYSA-N
SMILES:
COc1ccc(c(=O)cc1)OC(=O)C
Properties
Complexity:
347
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
194.186g/mol
Monoisotopic Mass:
194.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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