5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate

C25H36F3IO7 — CID 158665496

IUPAC5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H15IO4.C12H21F3O3/c1-4-13(2,3)12(17)18-8-5-6-10(14)9(7-8)11(15)16;1-6-10(3,4)9(16)18-8(2)7-11(5,17)12(13,14)15/h5-7H,4H2,1-3H3,(H,15,16);8,17H,6-7H2,1-5H3
InChIKeyIDHKCZMPOZDAFX-UHFFFAOYSA-N
MW632.45 g/mol
LogP6.39
Rot. Bonds9

About 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate

5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate (PubChem CID 158665496) has the molecular formula C25H36F3IO7 and a molecular weight of 632.45 g/mol. Its IUPAC name is 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate
PubChem CID158665496
Molecular FormulaC25H36F3IO7
Molecular Weight632.45 g/mol
Exact Mass632.15
IUPAC Name5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H15IO4.C12H21F3O3/c1-4-13(2,3)12(17)18-8-5-6-10(14)9(7-8)11(15)16;1-6-10(3,4)9(16)18-8(2)7-11(5,17)12(13,14)15/h5-7H,4H2,1-3H3,(H,15,16);8,17H,6-7H2,1-5H3
InChIKeyIDHKCZMPOZDAFX-UHFFFAOYSA-N
XLogP6.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.45
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate (CID 158665496) is 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is IDHKCZMPOZDAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4.C12H21F3O3/c1-4-13(2,3)12(17)18-8-5-6-10(14)9(7-8)11(15)16;1-6-10(3,4)9(16)18-8(2)7-11(5,17)12(13,14)15/h5-7H,4H2,1-3H3,(H,15,16);8,17H,6-7H2,1-5H3.
What are the key properties of 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate?
5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 632.45 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158665496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).