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113467-95-1 | Benzoic acid, 5-iodo-2-[(1-oxododecyl)oxy]-
CAS No: 113467-95-1 Catalog No: AG0008P0 MDL No:
Product Description
Catalog Number:
AG0008P0
Chemical Name:
Benzoic acid, 5-iodo-2-[(1-oxododecyl)oxy]-
CAS Number:
113467-95-1
Molecular Formula:
C19H27IO4
Molecular Weight:
446.3197
IUPAC Name:
2-dodecanoyloxy-5-iodobenzoic acid
InChI:
InChI=1S/C19H27IO4/c1-2-3-4-5-6-7-8-9-10-11-18(21)24-17-13-12-15(20)14-16(17)19(22)23/h12-14H,2-11H2,1H3,(H,22,23)
InChI Key:
JDBVBEVWYAFSFW-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCC(=O)Oc1ccc(cc1C(=O)O)I
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.095g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
446.325g/mol
Monoisotopic Mass:
446.095g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7
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