1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one

C11H12F6O3 — CID 141041557

IUPAC1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one
SMILESCCOC=C(C(=O)C(=COCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O3/c1-3-19-5-7(10(12,13)14)9(18)8(6-20-4-2)11(15,16)17/h5-6H,3-4H2,1-2H3
InChIKeyOHFLKUPFOQSDJC-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.52
Rot. Bonds6

About 1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one

1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one (PubChem CID 141041557) has the molecular formula C11H12F6O3 and a molecular weight of 306.20 g/mol. Its IUPAC name is 1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one
PubChem CID141041557
Molecular FormulaC11H12F6O3
Molecular Weight306.20 g/mol
Exact Mass306.07
IUPAC Name1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one
SMILESCCOC=C(C(=O)C(=COCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O3/c1-3-19-5-7(10(12,13)14)9(18)8(6-20-4-2)11(15,16)17/h5-6H,3-4H2,1-2H3
InChIKeyOHFLKUPFOQSDJC-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one?
The IUPAC name of 1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one (CID 141041557) is 1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one?
The canonical SMILES for 1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one is CCOC=C(C(=O)C(=COCC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one?
The InChIKey is OHFLKUPFOQSDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O3/c1-3-19-5-7(10(12,13)14)9(18)8(6-20-4-2)11(15,16)17/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one?
1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one has a molecular weight of 306.20 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethoxy-2,4-bis(trifluoromethyl)penta-1,4-dien-3-one is sourced from PubChem (CID 141041557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).