undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate

C24H30F15NO3 — CID 91745597

IUPACundecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C24H30F15NO3/c1-3-5-6-7-8-9-10-11-12-14-43-16(41)15(13-4-2)40-17(42)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)39/h4,15H,2-3,5-14H2,1H3,(H,40,42)
InChIKeyMODKXWMQUOAXLY-UHFFFAOYSA-N
MW665.48 g/mol
LogP8.50
Rot. Bonds20

About undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate

undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (PubChem CID 91745597) has the molecular formula C24H30F15NO3 and a molecular weight of 665.48 g/mol. Its IUPAC name is undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.

Molecular Properties

Compound Nameundecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
PubChem CID91745597
Molecular FormulaC24H30F15NO3
Molecular Weight665.48 g/mol
Exact Mass665.20
IUPAC Nameundecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C24H30F15NO3/c1-3-5-6-7-8-9-10-11-12-14-43-16(41)15(13-4-2)40-17(42)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)39/h4,15H,2-3,5-14H2,1H3,(H,40,42)
InChIKeyMODKXWMQUOAXLY-UHFFFAOYSA-N
XLogP8.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.48
LogP ≤ 58.50
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'}

Analyze undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The IUPAC name of undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (CID 91745597) is undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.
What is the SMILES notation for undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The canonical SMILES for undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate is C=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The InChIKey is MODKXWMQUOAXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F15NO3/c1-3-5-6-7-8-9-10-11-12-14-43-16(41)15(13-4-2)40-17(42)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)39/h4,15H,2-3,5-14H2,1H3,(H,40,42).
What are the key properties of undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate has a molecular weight of 665.48 g/mol, XLogP of 8.50, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate is sourced from PubChem (CID 91745597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).