(E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione

C8H9F3O2 — CID 134893248

IUPAC(E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione
SMILESC/C=C(\C)C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-3-5(2)6(12)4-7(13)8(9,10)11/h3H,4H2,1-2H3/b5-3+
InChIKeySYOKGHPWZCGDRI-HWKANZROSA-N
MW194.15 g/mol
LogP2.04
Rot. Bonds3

About (E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione

(E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione (PubChem CID 134893248) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione
PubChem CID134893248
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name(E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione
SMILESC/C=C(\C)C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-3-5(2)6(12)4-7(13)8(9,10)11/h3H,4H2,1-2H3/b5-3+
InChIKeySYOKGHPWZCGDRI-HWKANZROSA-N
XLogP2.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione?
The IUPAC name of (E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione (CID 134893248) is (E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione.
What is the SMILES notation for (E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione?
The canonical SMILES for (E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione is C/C=C(\C)C(=O)CC(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione?
The InChIKey is SYOKGHPWZCGDRI-HWKANZROSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-3-5(2)6(12)4-7(13)8(9,10)11/h3H,4H2,1-2H3/b5-3+.
What are the key properties of (E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione?
(E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione has a molecular weight of 194.15 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione is sourced from PubChem (CID 134893248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).