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131379-22-1 | Benzoic acid, 4-(3-oxocyclohexyl)-, ethyl ester
CAS No: 131379-22-1 Catalog No: AG000W1W MDL No:MFCD03841041
Product Description
Catalog Number:
AG000W1W
Chemical Name:
Benzoic acid, 4-(3-oxocyclohexyl)-, ethyl ester
CAS Number:
131379-22-1
Molecular Formula:
C15H18O3
Molecular Weight:
246.3016
MDL Number:
MFCD03841041
IUPAC Name:
ethyl 4-(3-oxocyclohexyl)benzoate
InChI:
InChI=1S/C15H18O3/c1-2-18-15(17)12-8-6-11(7-9-12)13-4-3-5-14(16)10-13/h6-9,13H,2-5,10H2,1H3
InChI Key:
COZQEZKXAYCLIS-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)C1CCCC(=O)C1
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.126g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.306g/mol
Monoisotopic Mass:
246.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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