2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate

C58H108F13NO12 — CID 158520077

IUPAC2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOC
InChIInChI=1S/C20H40O9.C18H28O2.C14H16F13NO.6CH4/c1-4-19(2)20(21)29-18-17-28-16-15-27-14-13-26-12-11-25-10-9-24-8-7-23-6-5-22-3;1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-4-8(2,3)7(29)28-6-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27;;;;;;/h19H,4-18H2,1-3H3;10-16H,4-9H2,1-3H3;4-6H2,1-3H3,(H,28,29);6*1H4
InChIKeyHMCMYAVWNCGPBV-UHFFFAOYSA-N
MW1258.47 g/mol
LogP14.84
Rot. Bonds35

About 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate

2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate (PubChem CID 158520077) has the molecular formula C58H108F13NO12 and a molecular weight of 1258.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
PubChem CID158520077
Molecular FormulaC58H108F13NO12
Molecular Weight1258.47 g/mol
Exact Mass1257.77
IUPAC Name2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOC
InChIInChI=1S/C20H40O9.C18H28O2.C14H16F13NO.6CH4/c1-4-19(2)20(21)29-18-17-28-16-15-27-14-13-26-12-11-25-10-9-24-8-7-23-6-5-22-3;1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-4-8(2,3)7(29)28-6-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27;;;;;;/h19H,4-18H2,1-3H3;10-16H,4-9H2,1-3H3;4-6H2,1-3H3,(H,28,29);6*1H4
InChIKeyHMCMYAVWNCGPBV-UHFFFAOYSA-N
XLogP14.84
TPSA146.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.47
LogP ≤ 514.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?
The IUPAC name of 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate (CID 158520077) is 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?
The canonical SMILES for 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate is C.C.C.C.C.C.CCC(C)(C)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOC.
What is the InChIKey of 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?
The InChIKey is HMCMYAVWNCGPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O9.C18H28O2.C14H16F13NO.6CH4/c1-4-19(2)20(21)29-18-17-28-16-15-27-14-13-26-12-11-25-10-9-24-8-7-23-6-5-22-3;1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-4-8(2,3)7(29)28-6-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27;;;;;;/h19H,4-18H2,1-3H3;10-16H,4-9H2,1-3H3;4-6H2,1-3H3,(H,28,29);6*1H4.
What are the key properties of 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate?
2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate has a molecular weight of 1258.47 g/mol, XLogP of 14.84, 35 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide;methane;2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158520077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).