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

C27H36F15NO3 — CID 91745610

IUPACtetradecyl 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)OCCCCCCCCCCCCCC
InChIInChI=1S/C27H36F15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-46-19(44)18(16-4-2)43-20(45)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)42/h4,18H,2-3,5-17H2,1H3,(H,43,45)
InChIKeyZUOPPFVUWJKWPW-UHFFFAOYSA-N
MW707.56 g/mol
LogP9.67
Rot. Bonds23

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

tetradecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (PubChem CID 91745610) has the molecular formula C27H36F15NO3 and a molecular weight of 707.56 g/mol. Its IUPAC name is tetradecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.

Molecular Properties

Compound Nametetradecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
PubChem CID91745610
Molecular FormulaC27H36F15NO3
Molecular Weight707.56 g/mol
Exact Mass707.25
IUPAC Nametetradecyl 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)OCCCCCCCCCCCCCC
InChIInChI=1S/C27H36F15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-46-19(44)18(16-4-2)43-20(45)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)42/h4,18H,2-3,5-17H2,1H3,(H,43,45)
InChIKeyZUOPPFVUWJKWPW-UHFFFAOYSA-N
XLogP9.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.56
LogP ≤ 59.67
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 tetradecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate with MolForge

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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 tetradecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The IUPAC name of tetradecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (CID 91745610) is tetradecyl 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 tetradecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The canonical SMILES for tetradecyl 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)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The InChIKey is ZUOPPFVUWJKWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-46-19(44)18(16-4-2)43-20(45)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)42/h4,18H,2-3,5-17H2,1H3,(H,43,45).
What are the key properties of tetradecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
tetradecyl 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 707.56 g/mol, XLogP of 9.67, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 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 91745610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).