decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate

C17H26F7NO3 — CID 91737666

IUPACdecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F7NO3/c1-3-4-5-6-7-8-9-10-11-28-13(26)12-25(2)14(27)15(18,19)16(20,21)17(22,23)24/h3-12H2,1-2H3
InChIKeyUYHZRSOKCZWCQL-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.96
Rot. Bonds13

About decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate

decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737666) has the molecular formula C17H26F7NO3 and a molecular weight of 425.39 g/mol. Its IUPAC name is decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Namedecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737666
Molecular FormulaC17H26F7NO3
Molecular Weight425.39 g/mol
Exact Mass425.18
IUPAC Namedecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F7NO3/c1-3-4-5-6-7-8-9-10-11-28-13(26)12-25(2)14(27)15(18,19)16(20,21)17(22,23)24/h3-12H2,1-2H3
InChIKeyUYHZRSOKCZWCQL-UHFFFAOYSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.96
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 decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737666) is decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is UYHZRSOKCZWCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F7NO3/c1-3-4-5-6-7-8-9-10-11-28-13(26)12-25(2)14(27)15(18,19)16(20,21)17(22,23)24/h3-12H2,1-2H3.
What are the key properties of decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 425.39 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).