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

C22H38F5NO3 — CID 91735369

IUPACtetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C22H38F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-31-19(29)18(17(2)3)28-20(30)21(23,24)22(25,26)27/h17-18H,4-16H2,1-3H3,(H,28,30)
InChIKeyYHZIQORKOBTBCB-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.57
Rot. Bonds17

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

tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735369) has the molecular formula C22H38F5NO3 and a molecular weight of 459.54 g/mol. Its IUPAC name is tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nametetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735369
Molecular FormulaC22H38F5NO3
Molecular Weight459.54 g/mol
Exact Mass459.28
IUPAC Nametetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C22H38F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-31-19(29)18(17(2)3)28-20(30)21(23,24)22(25,26)27/h17-18H,4-16H2,1-3H3,(H,28,30)
InChIKeyYHZIQORKOBTBCB-UHFFFAOYSA-N
XLogP6.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.57
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 tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735369) is tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is YHZIQORKOBTBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-31-19(29)18(17(2)3)28-20(30)21(23,24)22(25,26)27/h17-18H,4-16H2,1-3H3,(H,28,30).
What are the key properties of tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 459.54 g/mol, XLogP of 6.57, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).