[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate

C16H19FO4 — CID 138470259

IUPAC[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate
SMILESCC(/C=C/C(=O)OC(C)(C)C)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FO4/c1-11(5-10-14(18)21-16(2,3)4)20-15(19)12-6-8-13(17)9-7-12/h5-11H,1-4H3/b10-5+
InChIKeyUJPHSPQNXXEXMQ-BJMVGYQFSA-N
MW294.32 g/mol
LogP3.27
Rot. Bonds4

About [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate

[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate (PubChem CID 138470259) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate
PubChem CID138470259
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate
SMILESCC(/C=C/C(=O)OC(C)(C)C)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FO4/c1-11(5-10-14(18)21-16(2,3)4)20-15(19)12-6-8-13(17)9-7-12/h5-11H,1-4H3/b10-5+
InChIKeyUJPHSPQNXXEXMQ-BJMVGYQFSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate?
The IUPAC name of [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate (CID 138470259) is [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate?
The canonical SMILES for [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate is CC(/C=C/C(=O)OC(C)(C)C)OC(=O)c1ccc(F)cc1.
What is the InChIKey of [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate?
The InChIKey is UJPHSPQNXXEXMQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H19FO4/c1-11(5-10-14(18)21-16(2,3)4)20-15(19)12-6-8-13(17)9-7-12/h5-11H,1-4H3/b10-5+.
What are the key properties of [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate?
[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate has a molecular weight of 294.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] 4-fluorobenzoate is sourced from PubChem (CID 138470259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).