hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate

C14H20F5NO3 — CID 91735051

IUPAChexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCCCCCC
InChIInChI=1S/C14H20F5NO3/c1-3-5-6-7-9-23-11(21)10(8-4-2)20-12(22)13(15,16)14(17,18)19/h4,10H,2-3,5-9H2,1H3,(H,20,22)
InChIKeyFPSLFLFZCATBNK-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.37
Rot. Bonds10

About hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate

hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate (PubChem CID 91735051) has the molecular formula C14H20F5NO3 and a molecular weight of 345.31 g/mol. Its IUPAC name is hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate.

Molecular Properties

Compound Namehexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate
PubChem CID91735051
Molecular FormulaC14H20F5NO3
Molecular Weight345.31 g/mol
Exact Mass345.14
IUPAC Namehexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCCCCCC
InChIInChI=1S/C14H20F5NO3/c1-3-5-6-7-9-23-11(21)10(8-4-2)20-12(22)13(15,16)14(17,18)19/h4,10H,2-3,5-9H2,1H3,(H,20,22)
InChIKeyFPSLFLFZCATBNK-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
The IUPAC name of hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate (CID 91735051) is hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate.
What is the SMILES notation for hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
The canonical SMILES for hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate is C=CCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
The InChIKey is FPSLFLFZCATBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F5NO3/c1-3-5-6-7-9-23-11(21)10(8-4-2)20-12(22)13(15,16)14(17,18)19/h4,10H,2-3,5-9H2,1H3,(H,20,22).
What are the key properties of hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate has a molecular weight of 345.31 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate is sourced from PubChem (CID 91735051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).