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

C18H28F7NO3 — CID 91737667

IUPACundecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H28F7NO3/c1-3-4-5-6-7-8-9-10-11-12-29-14(27)13-26(2)15(28)16(19,20)17(21,22)18(23,24)25/h3-13H2,1-2H3
InChIKeyXNTUYWLAGNHYTI-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.35
Rot. Bonds14

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

undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737667) has the molecular formula C18H28F7NO3 and a molecular weight of 439.41 g/mol. Its IUPAC name is undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Nameundecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737667
Molecular FormulaC18H28F7NO3
Molecular Weight439.41 g/mol
Exact Mass439.20
IUPAC Nameundecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H28F7NO3/c1-3-4-5-6-7-8-9-10-11-12-29-14(27)13-26(2)15(28)16(19,20)17(21,22)18(23,24)25/h3-13H2,1-2H3
InChIKeyXNTUYWLAGNHYTI-UHFFFAOYSA-N
XLogP5.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.35
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 undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737667) is undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is XNTUYWLAGNHYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F7NO3/c1-3-4-5-6-7-8-9-10-11-12-29-14(27)13-26(2)15(28)16(19,20)17(21,22)18(23,24)25/h3-13H2,1-2H3.
What are the key properties of undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 439.41 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).