[3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C25H37BrF4O10 — CID 90264189

IUPAC[3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESCC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCCC(F)(F)C(F)(F)Br)CO1
InChIInChI=1S/C25H37BrF4O10/c1-19(2)37-12-22(6,13-38-19)17(32)35-10-21(5,16(31)34-9-8-24(27,28)25(26,29)30)11-36-18(33)23(7)14-39-20(3,4)40-15-23/h8-15H2,1-7H3
InChIKeyPXGVQNIDIAMPCG-UHFFFAOYSA-N
MW653.46 g/mol
LogP4.21
Rot. Bonds11

About [3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

[3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 90264189) has the molecular formula C25H37BrF4O10 and a molecular weight of 653.46 g/mol. Its IUPAC name is [3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
PubChem CID90264189
Molecular FormulaC25H37BrF4O10
Molecular Weight653.46 g/mol
Exact Mass652.15
IUPAC Name[3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESCC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCCC(F)(F)C(F)(F)Br)CO1
InChIInChI=1S/C25H37BrF4O10/c1-19(2)37-12-22(6,13-38-19)17(32)35-10-21(5,16(31)34-9-8-24(27,28)25(26,29)30)11-36-18(33)23(7)14-39-20(3,4)40-15-23/h8-15H2,1-7H3
InChIKeyPXGVQNIDIAMPCG-UHFFFAOYSA-N
XLogP4.21
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The IUPAC name of [3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 90264189) is [3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for [3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is CC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCCC(F)(F)C(F)(F)Br)CO1.
What is the InChIKey of [3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The InChIKey is PXGVQNIDIAMPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrF4O10/c1-19(2)37-12-22(6,13-38-19)17(32)35-10-21(5,16(31)34-9-8-24(27,28)25(26,29)30)11-36-18(33)23(7)14-39-20(3,4)40-15-23/h8-15H2,1-7H3.
What are the key properties of [3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
[3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 653.46 g/mol, XLogP of 4.21, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 90264189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).