tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate

C67H122F4O21 — CID 160986782

IUPACtris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(C)(C)O.CCC(C)(C)C(=O)OC(C)(C)C(C)(C)O.CCC(C)(C)C(=O)OC(C)(C)C(C)(C)O.CCC(C)(C)C(=O)OCC(=O)OC(C(C)C)C(F)(F)C(=O)OC.CCC(C)(C)C(=O)OCC(=O)OC(CC(C)C)C(F)(F)C(=O)OC
InChIInChI=1S/C16H26F2O6.C15H24F2O6.3C12H24O3/c1-7-15(4,5)13(20)23-9-12(19)24-11(8-10(2)3)16(17,18)14(21)22-6;1-7-14(4,5)12(19)22-8-10(18)23-11(9(2)3)15(16,17)13(20)21-6;3*1-8-10(2,3)9(13)15-12(6,7)11(4,5)14/h10-11H,7-9H2,1-6H3;9,11H,7-8H2,1-6H3;3*14H,8H2,1-7H3
InChIKeyTUBTZUQVIZSPTF-UHFFFAOYSA-N
MW1339.68 g/mol
LogP12.62
Rot. Bonds29

About tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate

tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 160986782) has the molecular formula C67H122F4O21 and a molecular weight of 1339.68 g/mol. Its IUPAC name is tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Nametris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate
PubChem CID160986782
Molecular FormulaC67H122F4O21
Molecular Weight1339.68 g/mol
Exact Mass1338.84
IUPAC Nametris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(C)(C)O.CCC(C)(C)C(=O)OC(C)(C)C(C)(C)O.CCC(C)(C)C(=O)OC(C)(C)C(C)(C)O.CCC(C)(C)C(=O)OCC(=O)OC(C(C)C)C(F)(F)C(=O)OC.CCC(C)(C)C(=O)OCC(=O)OC(CC(C)C)C(F)(F)C(=O)OC
InChIInChI=1S/C16H26F2O6.C15H24F2O6.3C12H24O3/c1-7-15(4,5)13(20)23-9-12(19)24-11(8-10(2)3)16(17,18)14(21)22-6;1-7-14(4,5)12(19)22-8-10(18)23-11(9(2)3)15(16,17)13(20)21-6;3*1-8-10(2,3)9(13)15-12(6,7)11(4,5)14/h10-11H,7-9H2,1-6H3;9,11H,7-8H2,1-6H3;3*14H,8H2,1-7H3
InChIKeyTUBTZUQVIZSPTF-UHFFFAOYSA-N
XLogP12.62
TPSA297.39 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.68
LogP ≤ 512.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate (CID 160986782) is tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate is CCC(C)(C)C(=O)OC(C)(C)C(C)(C)O.CCC(C)(C)C(=O)OC(C)(C)C(C)(C)O.CCC(C)(C)C(=O)OC(C)(C)C(C)(C)O.CCC(C)(C)C(=O)OCC(=O)OC(C(C)C)C(F)(F)C(=O)OC.CCC(C)(C)C(=O)OCC(=O)OC(CC(C)C)C(F)(F)C(=O)OC.
What is the InChIKey of tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is TUBTZUQVIZSPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O6.C15H24F2O6.3C12H24O3/c1-7-15(4,5)13(20)23-9-12(19)24-11(8-10(2)3)16(17,18)14(21)22-6;1-7-14(4,5)12(19)22-8-10(18)23-11(9(2)3)15(16,17)13(20)21-6;3*1-8-10(2,3)9(13)15-12(6,7)11(4,5)14/h10-11H,7-9H2,1-6H3;9,11H,7-8H2,1-6H3;3*14H,8H2,1-7H3.
What are the key properties of tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate?
tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 1339.68 g/mol, XLogP of 12.62, 29 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris((3-hydroxy-2,3-dimethylbutan-2-yl) 2,2-dimethylbutanoate);methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-5-methylhexanoate;methyl 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 160986782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).