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

C19H30F7NO3 — CID 91737668

IUPACdodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H30F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-30-15(28)14-27(2)16(29)17(20,21)18(22,23)19(24,25)26/h3-14H2,1-2H3
InChIKeyKETXVSMXMNGJSG-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.74
Rot. Bonds15

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

dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737668) has the molecular formula C19H30F7NO3 and a molecular weight of 453.44 g/mol. Its IUPAC name is dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Namedodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737668
Molecular FormulaC19H30F7NO3
Molecular Weight453.44 g/mol
Exact Mass453.21
IUPAC Namedodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H30F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-30-15(28)14-27(2)16(29)17(20,21)18(22,23)19(24,25)26/h3-14H2,1-2H3
InChIKeyKETXVSMXMNGJSG-UHFFFAOYSA-N
XLogP5.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.74
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 dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737668) is dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is KETXVSMXMNGJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-30-15(28)14-27(2)16(29)17(20,21)18(22,23)19(24,25)26/h3-14H2,1-2H3.
What are the key properties of dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 453.44 g/mol, XLogP of 5.74, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).