tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate

C25H34F15NO3 — CID 91745333

IUPACtetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H34F15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-44-17(42)16-41(2)18(43)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h3-16H2,1-2H3
InChIKeyUXNOENAAGPWSHB-UHFFFAOYSA-N
MW681.52 g/mol
LogP9.06
Rot. Bonds21

About tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate

tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (PubChem CID 91745333) has the molecular formula C25H34F15NO3 and a molecular weight of 681.52 g/mol. Its IUPAC name is tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.

Molecular Properties

Compound Nametetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
PubChem CID91745333
Molecular FormulaC25H34F15NO3
Molecular Weight681.52 g/mol
Exact Mass681.23
IUPAC Nametetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H34F15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-44-17(42)16-41(2)18(43)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h3-16H2,1-2H3
InChIKeyUXNOENAAGPWSHB-UHFFFAOYSA-N
XLogP9.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.52
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The IUPAC name of tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (CID 91745333) is tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.
What is the SMILES notation for tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The canonical SMILES for tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is CCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The InChIKey is UXNOENAAGPWSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-44-17(42)16-41(2)18(43)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h3-16H2,1-2H3.
What are the key properties of tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate has a molecular weight of 681.52 g/mol, XLogP of 9.06, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is sourced from PubChem (CID 91745333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).