5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate

C25H34F5IO6 — CID 161490117

IUPAC5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(F)(F)CC(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H15IO4.C12H19F5O2/c1-4-13(2,3)12(17)18-8-5-6-10(14)9(7-8)11(15)16;1-4-10(2,3)9(18)19-7-5-6-11(13,14)8-12(15,16)17/h5-7H,4H2,1-3H3,(H,15,16);4-8H2,1-3H3
InChIKeyWFMLZQIFCSFGII-UHFFFAOYSA-N
MW652.44 g/mol
LogP7.66
Rot. Bonds11

About 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate

5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate (PubChem CID 161490117) has the molecular formula C25H34F5IO6 and a molecular weight of 652.44 g/mol. Its IUPAC name is 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate
PubChem CID161490117
Molecular FormulaC25H34F5IO6
Molecular Weight652.44 g/mol
Exact Mass652.13
IUPAC Name5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(F)(F)CC(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H15IO4.C12H19F5O2/c1-4-13(2,3)12(17)18-8-5-6-10(14)9(7-8)11(15)16;1-4-10(2,3)9(18)19-7-5-6-11(13,14)8-12(15,16)17/h5-7H,4H2,1-3H3,(H,15,16);4-8H2,1-3H3
InChIKeyWFMLZQIFCSFGII-UHFFFAOYSA-N
XLogP7.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.44
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate?
The IUPAC name of 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate (CID 161490117) is 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate?
The canonical SMILES for 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCC(F)(F)CC(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;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate?
The InChIKey is WFMLZQIFCSFGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4.C12H19F5O2/c1-4-13(2,3)12(17)18-8-5-6-10(14)9(7-8)11(15)16;1-4-10(2,3)9(18)19-7-5-6-11(13,14)8-12(15,16)17/h5-7H,4H2,1-3H3,(H,15,16);4-8H2,1-3H3.
What are the key properties of 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate?
5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate has a molecular weight of 652.44 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161490117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).