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89393-43-1 | Benzoic acid, 3-benzoyl-2-butyl-
CAS No: 89393-43-1 Catalog No: AG003WAY MDL No:
Product Description
Catalog Number:
AG003WAY
Chemical Name:
Benzoic acid, 3-benzoyl-2-butyl-
CAS Number:
89393-43-1
Molecular Formula:
C18H18O3
Molecular Weight:
282.3337
IUPAC Name:
3-benzoyl-2-butylbenzoic acid
InChI:
InChI=1S/C18H18O3/c1-2-3-10-14-15(11-7-12-16(14)18(20)21)17(19)13-8-5-4-6-9-13/h4-9,11-12H,2-3,10H2,1H3,(H,20,21)
InChI Key:
FKYZJMMZMSTLKB-UHFFFAOYSA-N
SMILES:
CCCCc1c(cccc1C(=O)c1ccccc1)C(=O)O
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.126g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
282.339g/mol
Monoisotopic Mass:
282.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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