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

C23H40F5NO3 — CID 91736833

IUPACtetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C23H40F5NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-32-20(30)19(18(3)5-2)29-21(31)22(24,25)23(26,27)28/h18-19H,4-17H2,1-3H3,(H,29,31)
InChIKeyQHRXNNZYUZYBOO-UHFFFAOYSA-N
MW473.57 g/mol
LogP6.96
Rot. Bonds18

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

tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (PubChem CID 91736833) has the molecular formula C23H40F5NO3 and a molecular weight of 473.57 g/mol. Its IUPAC name is tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.

Molecular Properties

Compound Nametetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
PubChem CID91736833
Molecular FormulaC23H40F5NO3
Molecular Weight473.57 g/mol
Exact Mass473.29
IUPAC Nametetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C23H40F5NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-32-20(30)19(18(3)5-2)29-21(31)22(24,25)23(26,27)28/h18-19H,4-17H2,1-3H3,(H,29,31)
InChIKeyQHRXNNZYUZYBOO-UHFFFAOYSA-N
XLogP6.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 56.96
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)pentanoate?
The IUPAC name of tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (CID 91736833) is tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.
What is the SMILES notation for tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The canonical SMILES for tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is CCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC.
What is the InChIKey of tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The InChIKey is QHRXNNZYUZYBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F5NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-32-20(30)19(18(3)5-2)29-21(31)22(24,25)23(26,27)28/h18-19H,4-17H2,1-3H3,(H,29,31).
What are the key properties of tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
tetradecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate has a molecular weight of 473.57 g/mol, XLogP of 6.96, 18 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)pentanoate is sourced from PubChem (CID 91736833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).