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

C18H30F5NO3 — CID 91735366

IUPACdecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C18H30F5NO3/c1-4-5-6-7-8-9-10-11-12-27-15(25)14(13(2)3)24-16(26)17(19,20)18(21,22)23/h13-14H,4-12H2,1-3H3,(H,24,26)
InChIKeyCUQFTSBVZQBCFH-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.01
Rot. Bonds13

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

decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735366) has the molecular formula C18H30F5NO3 and a molecular weight of 403.43 g/mol. Its IUPAC name is decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namedecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735366
Molecular FormulaC18H30F5NO3
Molecular Weight403.43 g/mol
Exact Mass403.21
IUPAC Namedecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C18H30F5NO3/c1-4-5-6-7-8-9-10-11-12-27-15(25)14(13(2)3)24-16(26)17(19,20)18(21,22)23/h13-14H,4-12H2,1-3H3,(H,24,26)
InChIKeyCUQFTSBVZQBCFH-UHFFFAOYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.01
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 decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735366) is decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is CUQFTSBVZQBCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F5NO3/c1-4-5-6-7-8-9-10-11-12-27-15(25)14(13(2)3)24-16(26)17(19,20)18(21,22)23/h13-14H,4-12H2,1-3H3,(H,24,26).
What are the key properties of decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 403.43 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).