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

C25H32F15NO3 — CID 91745602

IUPACdodecyl 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)OCCCCCCCCCCCC
InChIInChI=1S/C25H32F15NO3/c1-3-5-6-7-8-9-10-11-12-13-15-44-17(42)16(14-4-2)41-18(43)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h4,16H,2-3,5-15H2,1H3,(H,41,43)
InChIKeySJENCRWVLBWWBM-UHFFFAOYSA-N
MW679.50 g/mol
LogP8.89
Rot. Bonds21

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

dodecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (PubChem CID 91745602) has the molecular formula C25H32F15NO3 and a molecular weight of 679.50 g/mol. Its IUPAC name is dodecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.

Molecular Properties

Compound Namedodecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
PubChem CID91745602
Molecular FormulaC25H32F15NO3
Molecular Weight679.50 g/mol
Exact Mass679.21
IUPAC Namedodecyl 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)OCCCCCCCCCCCC
InChIInChI=1S/C25H32F15NO3/c1-3-5-6-7-8-9-10-11-12-13-15-44-17(42)16(14-4-2)41-18(43)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h4,16H,2-3,5-15H2,1H3,(H,41,43)
InChIKeySJENCRWVLBWWBM-UHFFFAOYSA-N
XLogP8.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.50
LogP ≤ 58.89
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 dodecyl 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

Related Compounds

Ethyl (2S)-2-acetamidonon-8-enoate
CID 53993646
Butyl 2-[(trifluoroacetyl)amino]octanoate
CID 534703
l-Alanine, N-(heptafluorobutyryl)-, undec-10-enyl ester
CID 6425711
d-Allylglycine, N-trifluoroacetyl-, heptyl ester
CID 91724236
d-Allylglycine, N-trifluoroacetyl-, nonyl ester
CID 91724275
d-Allylglycine, N-trifluoroacetyl-, decyl ester
CID 91724276
d-Allylglycine, N-trifluoroacetyl-, octyl ester
CID 91724277
d-Allylglycine, N-trifluoroacetyl-, undecyl ester
CID 91724278
d.allylglycine, N-trifluoroacetyl-, dodecyl ester
CID 91724279
d-Allylglycine, N-trifluoroacetyl-, tetradecyl ester
CID 91724385
d-Allylglycine, N-trifluoroacetyl-, pentadecyl ester
CID 91724386
d-Allylglycine, N-trifluoroacetyl-, hexadecyl ester
CID 91724387

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The IUPAC name of dodecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (CID 91745602) is dodecyl 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 dodecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The canonical SMILES for dodecyl 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)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The InChIKey is SJENCRWVLBWWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F15NO3/c1-3-5-6-7-8-9-10-11-12-13-15-44-17(42)16(14-4-2)41-18(43)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h4,16H,2-3,5-15H2,1H3,(H,41,43).
What are the key properties of dodecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
dodecyl 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 679.50 g/mol, XLogP of 8.89, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 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 91745602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).