(4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one

C9H11F5O2 — CID 125490639

IUPAC(4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one
SMILESCCO/C=C(\CC)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5O2/c1-3-6(5-16-4-2)7(15)8(10,11)9(12,13)14/h5H,3-4H2,1-2H3/b6-5+
InChIKeyAWDQYVIKQHODFR-AATRIKPKSA-N
MW246.17 g/mol
LogP3.08
Rot. Bonds5

About (4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one

(4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one (PubChem CID 125490639) has the molecular formula C9H11F5O2 and a molecular weight of 246.17 g/mol. Its IUPAC name is (4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one.

Molecular Properties

Compound Name(4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one
PubChem CID125490639
Molecular FormulaC9H11F5O2
Molecular Weight246.17 g/mol
Exact Mass246.07
IUPAC Name(4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one
SMILESCCO/C=C(\CC)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5O2/c1-3-6(5-16-4-2)7(15)8(10,11)9(12,13)14/h5H,3-4H2,1-2H3/b6-5+
InChIKeyAWDQYVIKQHODFR-AATRIKPKSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one?
The IUPAC name of (4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one (CID 125490639) is (4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one.
What is the SMILES notation for (4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one?
The canonical SMILES for (4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one is CCO/C=C(\CC)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one?
The InChIKey is AWDQYVIKQHODFR-AATRIKPKSA-N. The full InChI is InChI=1S/C9H11F5O2/c1-3-6(5-16-4-2)7(15)8(10,11)9(12,13)14/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of (4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one?
(4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one has a molecular weight of 246.17 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(ethoxymethylidene)-1,1,1,2,2-pentafluorohexan-3-one is sourced from PubChem (CID 125490639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).