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Iopamidol Impurity 49

CAT: 1299-RM-I151649-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I151649-01Size:10 mg
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CAS Number
116193-72-7
Synonyms
2-isopropyl-1,3-dioxane-5-carboxylic acid
Molecular Formula
C8H14O4
Molecular Weight
174.2
Target Alternative Name
Iopamidol
Product Name Synonym
2-isopropyl-1,3-dioxane-5-carboxylic acid

Chemical Information

2-(1-Methylethyl)-1,3-dioxane-5-carboxylic acid
CAS Number116193-72-7
PubChem CID19962532
IUPAC Name2-propan-2-yl-1,3-dioxane-5-carboxylic acid
Molecular FormulaC8H14O4
Molecular Weight174.19
XLogP0.7
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity158
SMILES
CC(C)C1OCC(CO1)C(=O)O
InChI
InChI=1S/C8H14O4/c1-5(2)8-11-3-6(4-12-8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)
InChIKey
LAMFNZWIXHJCMW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(1-Methylethyl)-1,3-dioxane-5-carboxylic acid
CAS: 116193-72-7
CID: 19962532
Formula: C8H14O4
MW: 174.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.19
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass174.08920892
Monoisotopic Mass174.08920892
Topological Polar Surface Area55.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity158
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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