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Chemistry

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Also known as:
Molecular Formula
C22H35IO2
Molecular Weight
454.4  g/mol
InChI Key
NPCIWINHUDIWAV-YMBCQFKGSA-N

Iodofiltic Acid
1 2D Structure

Iodofiltic Acid

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R)-15-(4-(123I)iodanylphenyl)-3-methylpentadecanoic acid
2.1.2 InChI
InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/t19-/m1/s1/i23-4
2.1.3 InChI Key
NPCIWINHUDIWAV-YMBCQFKGSA-N
2.1.4 Canonical SMILES
CC(CCCCCCCCCCCCC1=CC=C(C=C1)I)CC(=O)O
2.1.5 Isomeric SMILES
C[C@H](CCCCCCCCCCCCC1=CC=C(C=C1)[123I])CC(=O)O
2.2 Create Date
2013-02-04
3 Chemical and Physical Properties
Molecular Weight 454.4 g/mol
Molecular Formula C22H35IO2
XLogP39.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count15
Exact Mass454.16930 g/mol
Monoisotopic Mass454.16930 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity324
Isotope Atom Count1
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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