dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C20H34F5NO3 — CID 91735368

IUPACdodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C20H34F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-29-17(27)16(15(2)3)26-18(28)19(21,22)20(23,24)25/h15-16H,4-14H2,1-3H3,(H,26,28)
InChIKeyZFWDNDXXFUSCOI-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.79
Rot. Bonds15

About dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735368) has the molecular formula C20H34F5NO3 and a molecular weight of 431.49 g/mol. Its IUPAC name is dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namedodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735368
Molecular FormulaC20H34F5NO3
Molecular Weight431.49 g/mol
Exact Mass431.25
IUPAC Namedodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C20H34F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-29-17(27)16(15(2)3)26-18(28)19(21,22)20(23,24)25/h15-16H,4-14H2,1-3H3,(H,26,28)
InChIKeyZFWDNDXXFUSCOI-UHFFFAOYSA-N
XLogP5.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.79
H-Bond Donors ≤ 51
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 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735368) is dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is ZFWDNDXXFUSCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-29-17(27)16(15(2)3)26-18(28)19(21,22)20(23,24)25/h15-16H,4-14H2,1-3H3,(H,26,28).
What are the key properties of dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 431.49 g/mol, XLogP of 5.79, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).