(3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione

C10H13F3O3 — CID 22648767

IUPAC(3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione
SMILESCCO/C=C(\C(=O)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-4-16-5-7(8(14)6(2)3)9(15)10(11,12)13/h5-6H,4H2,1-3H3/b7-5+
InChIKeyYJSGEOADFUVODU-FNORWQNLSA-N
MW238.20 g/mol
LogP2.26
Rot. Bonds5

About (3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione

(3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione (PubChem CID 22648767) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is (3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione.

Molecular Properties

Compound Name(3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione
PubChem CID22648767
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name(3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione
SMILESCCO/C=C(\C(=O)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-4-16-5-7(8(14)6(2)3)9(15)10(11,12)13/h5-6H,4H2,1-3H3/b7-5+
InChIKeyYJSGEOADFUVODU-FNORWQNLSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione?
The IUPAC name of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione (CID 22648767) is (3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione.
What is the SMILES notation for (3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione?
The canonical SMILES for (3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione is CCO/C=C(\C(=O)C(C)C)C(=O)C(F)(F)F.
What is the InChIKey of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione?
The InChIKey is YJSGEOADFUVODU-FNORWQNLSA-N. The full InChI is InChI=1S/C10H13F3O3/c1-4-16-5-7(8(14)6(2)3)9(15)10(11,12)13/h5-6H,4H2,1-3H3/b7-5+.
What are the key properties of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione?
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione has a molecular weight of 238.20 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione is sourced from PubChem (CID 22648767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).