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188820-79-3 | Benzoic acid, 4-[2-(4-oxocyclohexyl)ethenyl]-, methyl ester
CAS No: 188820-79-3 Catalog No: AG002HDE MDL No:
Product Description
Catalog Number:
AG002HDE
Chemical Name:
Benzoic acid, 4-[2-(4-oxocyclohexyl)ethenyl]-, methyl ester
CAS Number:
188820-79-3
Molecular Formula:
C16H18O3
Molecular Weight:
258.3123
IUPAC Name:
methyl 4-[2-(4-oxocyclohexyl)ethenyl]benzoate
InChI:
InChI=1S/C16H18O3/c1-19-16(18)14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-5,8-9,13H,6-7,10-11H2,1H3
InChI Key:
HACDHJKUTQMBRZ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C=CC1CCC(=O)CC1
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.126g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.317g/mol
Monoisotopic Mass:
258.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.6
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