[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C17H28F3NO4 — CID 102462944

IUPAC[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCCCCCC(/C=C/C(F)(F)F)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H28F3NO4/c1-5-6-7-8-9-13(10-11-17(18,19)20)24-14(22)12-21-15(23)25-16(2,3)4/h10-11,13H,5-9,12H2,1-4H3,(H,21,23)/b11-10+
InChIKeyKGDDERRFZXXIHP-ZHACJKMWSA-N
MW367.41 g/mol
LogP4.51
Rot. Bonds9

About [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 102462944) has the molecular formula C17H28F3NO4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID102462944
Molecular FormulaC17H28F3NO4
Molecular Weight367.41 g/mol
Exact Mass367.20
IUPAC Name[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCCCCCC(/C=C/C(F)(F)F)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H28F3NO4/c1-5-6-7-8-9-13(10-11-17(18,19)20)24-14(22)12-21-15(23)25-16(2,3)4/h10-11,13H,5-9,12H2,1-4H3,(H,21,23)/b11-10+
InChIKeyKGDDERRFZXXIHP-ZHACJKMWSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
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 [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 102462944) is [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCCCCCC(/C=C/C(F)(F)F)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is KGDDERRFZXXIHP-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H28F3NO4/c1-5-6-7-8-9-13(10-11-17(18,19)20)24-14(22)12-21-15(23)25-16(2,3)4/h10-11,13H,5-9,12H2,1-4H3,(H,21,23)/b11-10+.
What are the key properties of [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 367.41 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1-trifluorodec-2-en-4-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 102462944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).