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101789-77-9 | Benzoic acid, 2-[4-(2-methylpropyl)benzoyl]-
CAS No: 101789-77-9 Catalog No: AG0005KM MDL No:
Product Description
Catalog Number:
AG0005KM
Chemical Name:
Benzoic acid, 2-[4-(2-methylpropyl)benzoyl]-
CAS Number:
101789-77-9
Molecular Formula:
C18H18O3
Molecular Weight:
282.3337
IUPAC Name:
2-[4-(2-methylpropyl)benzoyl]benzoic acid
InChI:
InChI=1S/C18H18O3/c1-12(2)11-13-7-9-14(10-8-13)17(19)15-5-3-4-6-16(15)18(20)21/h3-10,12H,11H2,1-2H3,(H,20,21)
InChI Key:
SRZNZJUVQXLEOW-UHFFFAOYSA-N
SMILES:
CC(Cc1ccc(cc1)C(=O)c1ccccc1C(=O)O)C
Properties
Complexity:
367
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:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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