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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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1 USDMF

Synopsis

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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

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 Formula	C₂₂H₃₅IO₂
Molecular Weight	454.4 g/mol
XLogP3	9.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	15
Exact Mass	454.16930 g/mol
Monoisotopic Mass	454.16930 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	324
Isotope Atom Count	1
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1