4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate

C68H106F16N2O22 — CID 157498736

IUPAC4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate
SMILESCCC(C)(C)C(=O)NCCOC(=O)CCC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)NCOC(=O)CC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)OCOC(=O)CC(=O)OCCC(F)(F)CC(C)(F)F
InChIInChI=1S/C18H29F4NO5.C18H28F4O6.C16H25F4NO5.C16H24F4O6/c1-5-16(2,3)15(26)23-9-11-28-14(25)7-6-13(24)27-10-8-18(21,22)12-17(4,19)20;1-5-16(2,3)15(25)28-11-10-27-14(24)7-6-13(23)26-9-8-18(21,22)12-17(4,19)20;1-5-14(2,3)13(24)21-10-26-12(23)8-11(22)25-7-6-16(19,20)9-15(4,17)18;1-5-14(2,3)13(23)26-10-25-12(22)8-11(21)24-7-6-16(19,20)9-15(4,17)18/h5-12H2,1-4H3,(H,23,26);5-12H2,1-4H3;5-10H2,1-4H3,(H,21,24);5-10H2,1-4H3
InChIKeyBYDMWDWXIQFCQG-UHFFFAOYSA-N
MW1607.56 g/mol
LogP13.89
Rot. Bonds48

About 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate

4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate (PubChem CID 157498736) has the molecular formula C68H106F16N2O22 and a molecular weight of 1607.56 g/mol. Its IUPAC name is 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate.

Molecular Properties

Compound Name4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate
PubChem CID157498736
Molecular FormulaC68H106F16N2O22
Molecular Weight1607.56 g/mol
Exact Mass1606.70
IUPAC Name4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate
SMILESCCC(C)(C)C(=O)NCCOC(=O)CCC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)NCOC(=O)CC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)OCOC(=O)CC(=O)OCCC(F)(F)CC(C)(F)F
InChIInChI=1S/C18H29F4NO5.C18H28F4O6.C16H25F4NO5.C16H24F4O6/c1-5-16(2,3)15(26)23-9-11-28-14(25)7-6-13(24)27-10-8-18(21,22)12-17(4,19)20;1-5-16(2,3)15(25)28-11-10-27-14(24)7-6-13(23)26-9-8-18(21,22)12-17(4,19)20;1-5-14(2,3)13(24)21-10-26-12(23)8-11(22)25-7-6-16(19,20)9-15(4,17)18;1-5-14(2,3)13(23)26-10-25-12(22)8-11(21)24-7-6-16(19,20)9-15(4,17)18/h5-12H2,1-4H3,(H,23,26);5-12H2,1-4H3;5-10H2,1-4H3,(H,21,24);5-10H2,1-4H3
InChIKeyBYDMWDWXIQFCQG-UHFFFAOYSA-N
XLogP13.89
TPSA321.20 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.56
LogP ≤ 513.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate with MolForge

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Related Compounds

4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(1,1,1-trifluoropropan-2-yl) propanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,3-trifluoropropyl) propanedioate
CID 123304817
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 59503223
3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate
CID 121403017
[3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate
CID 58226179
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 123520350
2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate
CID 89254618
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158595260
CID 59853365
CID 59853365
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate?
The IUPAC name of 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate (CID 157498736) is 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate.
What is the SMILES notation for 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate?
The canonical SMILES for 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate is CCC(C)(C)C(=O)NCCOC(=O)CCC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)NCOC(=O)CC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)OCOC(=O)CC(=O)OCCC(F)(F)CC(C)(F)F.
What is the InChIKey of 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate?
The InChIKey is BYDMWDWXIQFCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F4NO5.C18H28F4O6.C16H25F4NO5.C16H24F4O6/c1-5-16(2,3)15(26)23-9-11-28-14(25)7-6-13(24)27-10-8-18(21,22)12-17(4,19)20;1-5-16(2,3)15(25)28-11-10-27-14(24)7-6-13(23)26-9-8-18(21,22)12-17(4,19)20;1-5-14(2,3)13(24)21-10-26-12(23)8-11(22)25-7-6-16(19,20)9-15(4,17)18;1-5-14(2,3)13(23)26-10-25-12(22)8-11(21)24-7-6-16(19,20)9-15(4,17)18/h5-12H2,1-4H3,(H,23,26);5-12H2,1-4H3;5-10H2,1-4H3,(H,21,24);5-10H2,1-4H3.
What are the key properties of 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate?
4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate has a molecular weight of 1607.56 g/mol, XLogP of 13.89, 48 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate is sourced from PubChem (CID 157498736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).