bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C91H134F12N2O24 — CID 158340846

IUPACbis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
SMILESCCC(C)(C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C15H19NO4.C15H22O2.C12H16F6O4.C10H16O4.2C9H15F3O2.C6H12O2/c2*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-11(2)14(16)17-13-9-7-12(8-10-13)15(3,4)5;1-5-10(4,8(19)21-6(2)11(13,14)15)9(20)22-7(3)12(16,17)18;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h2*8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;2*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyGRDILVSXBQIFGP-UHFFFAOYSA-N
MW1868.04 g/mol
LogP19.57
Rot. Bonds25

About bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 158340846) has the molecular formula C91H134F12N2O24 and a molecular weight of 1868.04 g/mol. Its IUPAC name is bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

Molecular Properties

Compound Namebis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
PubChem CID158340846
Molecular FormulaC91H134F12N2O24
Molecular Weight1868.04 g/mol
Exact Mass1866.91
IUPAC Namebis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
SMILESCCC(C)(C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C15H19NO4.C15H22O2.C12H16F6O4.C10H16O4.2C9H15F3O2.C6H12O2/c2*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-11(2)14(16)17-13-9-7-12(8-10-13)15(3,4)5;1-5-10(4,8(19)21-6(2)11(13,14)15)9(20)22-7(3)12(16,17)18;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h2*8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;2*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyGRDILVSXBQIFGP-UHFFFAOYSA-N
XLogP19.57
TPSA374.18 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001868.04
LogP ≤ 519.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?
The IUPAC name of bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 158340846) is bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).
What is the SMILES notation for bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?
The canonical SMILES for bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is CCC(C)(C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?
The InChIKey is GRDILVSXBQIFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H19NO4.C15H22O2.C12H16F6O4.C10H16O4.2C9H15F3O2.C6H12O2/c2*1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-11(2)14(16)17-13-9-7-12(8-10-13)15(3,4)5;1-5-10(4,8(19)21-6(2)11(13,14)15)9(20)22-7(3)12(16,17)18;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8/h2*8-11H,4-6H2,1-3H3;7-11H,6H2,1-5H3;6-7H,5H2,1-4H3;7H,4-6H2,1-3H3;2*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8).
What are the key properties of bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?
bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 1868.04 g/mol, XLogP of 19.57, 25 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpropanedioate;(4-tert-butylphenyl) 2-methylbutanoate;bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158340846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).