(E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one

C8H13FO — CID 126620923

IUPAC(E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one
SMILESC/C(=C\F)C(=O)C(C)(C)C
InChIInChI=1S/C8H13FO/c1-6(5-9)7(10)8(2,3)4/h5H,1-4H3/b6-5+
InChIKeyKARGQMUPQWDSKD-AATRIKPKSA-N
MW144.19 g/mol
LogP2.47
Rot. Bonds1

About (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one

(E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one (PubChem CID 126620923) has the molecular formula C8H13FO and a molecular weight of 144.19 g/mol. Its IUPAC name is (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one
PubChem CID126620923
Molecular FormulaC8H13FO
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name(E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one
SMILESC/C(=C\F)C(=O)C(C)(C)C
InChIInChI=1S/C8H13FO/c1-6(5-9)7(10)8(2,3)4/h5H,1-4H3/b6-5+
InChIKeyKARGQMUPQWDSKD-AATRIKPKSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one?
The IUPAC name of (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one (CID 126620923) is (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one is C/C(=C\F)C(=O)C(C)(C)C.
What is the InChIKey of (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one?
The InChIKey is KARGQMUPQWDSKD-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13FO/c1-6(5-9)7(10)8(2,3)4/h5H,1-4H3/b6-5+.
What are the key properties of (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one?
(E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one has a molecular weight of 144.19 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one is sourced from PubChem (CID 126620923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).