5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate

C36H42F11IO8 — CID 162109372

IUPAC5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(F)(F)CC(F)(F)C(F)F.CCC(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H15IO4.C12H11F5O2.C11H16F6O2/c1-4-13(2,3)12(17)18-8-5-6-10(14)9(7-8)11(15)16;1-4-12(2,3)11(18)19-10-8(16)6(14)5(13)7(15)9(10)17;1-4-9(2,3)8(18)19-6-10(14,15)5-11(16,17)7(12)13/h5-7H,4H2,1-3H3,(H,15,16);4H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyZFYFYTVNBGNPOZ-UHFFFAOYSA-N
MW938.61 g/mol
LogP10.95
Rot. Bonds14

About 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate

5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate (PubChem CID 162109372) has the molecular formula C36H42F11IO8 and a molecular weight of 938.61 g/mol. Its IUPAC name is 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate
PubChem CID162109372
Molecular FormulaC36H42F11IO8
Molecular Weight938.61 g/mol
Exact Mass938.17
IUPAC Name5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(F)(F)CC(F)(F)C(F)F.CCC(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H15IO4.C12H11F5O2.C11H16F6O2/c1-4-13(2,3)12(17)18-8-5-6-10(14)9(7-8)11(15)16;1-4-12(2,3)11(18)19-10-8(16)6(14)5(13)7(15)9(10)17;1-4-9(2,3)8(18)19-6-10(14,15)5-11(16,17)7(12)13/h5-7H,4H2,1-3H3,(H,15,16);4H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyZFYFYTVNBGNPOZ-UHFFFAOYSA-N
XLogP10.95
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.61
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;4,4,6,6,6-pentafluorohexyl 2,2-dimethylbutanoate
CID 161490117
5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate
CID 158665496
2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid
CID 176720385
[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate
CID 129223020
2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]-3,4,5,6-tetrafluorobenzoic acid
CID 176720460
2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
CID 70848302
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807
adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate
CID 158142063
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
CID 91734400
[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
CID 140866340
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate?
The IUPAC name of 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate (CID 162109372) is 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate?
The canonical SMILES for 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(F)(F)CC(F)(F)C(F)F.CCC(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate?
The InChIKey is ZFYFYTVNBGNPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4.C12H11F5O2.C11H16F6O2/c1-4-13(2,3)12(17)18-8-5-6-10(14)9(7-8)11(15)16;1-4-12(2,3)11(18)19-10-8(16)6(14)5(13)7(15)9(10)17;1-4-9(2,3)8(18)19-6-10(14,15)5-11(16,17)7(12)13/h5-7H,4H2,1-3H3,(H,15,16);4H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate?
5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate has a molecular weight of 938.61 g/mol, XLogP of 10.95, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162109372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).