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114621-78-2 | Benzoic acid, 2-[4-(1-ethyl-1-methylpentyl)benzoyl]-
CAS No: 114621-78-2 Catalog No: AG000EUQ MDL No:
Product Description
Catalog Number:
AG000EUQ
Chemical Name:
Benzoic acid, 2-[4-(1-ethyl-1-methylpentyl)benzoyl]-
CAS Number:
114621-78-2
Molecular Formula:
C22H26O3
Molecular Weight:
338.4400
IUPAC Name:
2-[4-(3-methylheptan-3-yl)benzoyl]benzoic acid
InChI:
InChI=1S/C22H26O3/c1-4-6-15-22(3,5-2)17-13-11-16(12-14-17)20(23)18-9-7-8-10-19(18)21(24)25/h7-14H,4-6,15H2,1-3H3,(H,24,25)
InChI Key:
UPYIXMJEODQAAU-UHFFFAOYSA-N
SMILES:
CCCCC(c1ccc(cc1)C(=O)c1ccccc1C(=O)O)(CC)C
Properties
Complexity:
450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.188g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
338.447g/mol
Monoisotopic Mass:
338.188g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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