methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate

C21H36F3NO4 — CID 11144335

IUPACmethyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C21H36F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(26)18(19(27)29-2)25-20(28)21(22,23)24/h15-18,26H,3-14H2,1-2H3,(H,25,28)/b16-15+/t17-,18-/m1/s1
InChIKeyRUONWUBKIYPXEV-LPFZIDKWSA-N
MW423.52 g/mol
LogP4.82
Rot. Bonds16

About methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate

methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate (PubChem CID 11144335) has the molecular formula C21H36F3NO4 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate
PubChem CID11144335
Molecular FormulaC21H36F3NO4
Molecular Weight423.52 g/mol
Exact Mass423.26
IUPAC Namemethyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C21H36F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(26)18(19(27)29-2)25-20(28)21(22,23)24/h15-18,26H,3-14H2,1-2H3,(H,25,28)/b16-15+/t17-,18-/m1/s1
InChIKeyRUONWUBKIYPXEV-LPFZIDKWSA-N
XLogP4.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate?
The IUPAC name of methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate (CID 11144335) is methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate.
What is the SMILES notation for methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate?
The canonical SMILES for methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate?
The InChIKey is RUONWUBKIYPXEV-LPFZIDKWSA-N. The full InChI is InChI=1S/C21H36F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(26)18(19(27)29-2)25-20(28)21(22,23)24/h15-18,26H,3-14H2,1-2H3,(H,25,28)/b16-15+/t17-,18-/m1/s1.
What are the key properties of methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate?
methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate has a molecular weight of 423.52 g/mol, XLogP of 4.82, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]octadec-4-enoate is sourced from PubChem (CID 11144335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).