(E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one

C11H17F3O3 — CID 101348723

IUPAC(E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
SMILESCC(C)(C)O/C=C/C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-10(2,3)17-7-5-9(15)4-6-16-8-11(12,13)14/h5,7H,4,6,8H2,1-3H3/b7-5+
InChIKeyNXJIHPRDELCDKT-FNORWQNLSA-N
MW254.25 g/mol
LogP2.85
Rot. Bonds6

About (E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one

(E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one (PubChem CID 101348723) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is (E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
PubChem CID101348723
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name(E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
SMILESCC(C)(C)O/C=C/C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H17F3O3/c1-10(2,3)17-7-5-9(15)4-6-16-8-11(12,13)14/h5,7H,4,6,8H2,1-3H3/b7-5+
InChIKeyNXJIHPRDELCDKT-FNORWQNLSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The IUPAC name of (E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one (CID 101348723) is (E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one.
What is the SMILES notation for (E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The canonical SMILES for (E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one is CC(C)(C)O/C=C/C(=O)CCOCC(F)(F)F.
What is the InChIKey of (E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The InChIKey is NXJIHPRDELCDKT-FNORWQNLSA-N. The full InChI is InChI=1S/C11H17F3O3/c1-10(2,3)17-7-5-9(15)4-6-16-8-11(12,13)14/h5,7H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of (E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
(E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one has a molecular weight of 254.25 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2-methylpropan-2-yl)oxy]-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one is sourced from PubChem (CID 101348723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).