2-fluoro-4,4-dimethylpent-1-en-3-one

C7H11FO — CID 90295056

IUPAC2-fluoro-4,4-dimethylpent-1-en-3-one
SMILESC=C(F)C(=O)C(C)(C)C
InChIInChI=1S/C7H11FO/c1-5(8)6(9)7(2,3)4/h1H2,2-4H3
InChIKeyLJJIXMGBHIUBMJ-UHFFFAOYSA-N
MW130.16 g/mol
LogP2.08
Rot. Bonds1

About 2-fluoro-4,4-dimethylpent-1-en-3-one

2-fluoro-4,4-dimethylpent-1-en-3-one (PubChem CID 90295056) has the molecular formula C7H11FO and a molecular weight of 130.16 g/mol. Its IUPAC name is 2-fluoro-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name2-fluoro-4,4-dimethylpent-1-en-3-one
PubChem CID90295056
Molecular FormulaC7H11FO
Molecular Weight130.16 g/mol
Exact Mass130.08
IUPAC Name2-fluoro-4,4-dimethylpent-1-en-3-one
SMILESC=C(F)C(=O)C(C)(C)C
InChIInChI=1S/C7H11FO/c1-5(8)6(9)7(2,3)4/h1H2,2-4H3
InChIKeyLJJIXMGBHIUBMJ-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.16
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-4,4-dimethylpent-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 2-fluoro-4,4-dimethylpent-1-en-3-one?
The IUPAC name of 2-fluoro-4,4-dimethylpent-1-en-3-one (CID 90295056) is 2-fluoro-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 2-fluoro-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 2-fluoro-4,4-dimethylpent-1-en-3-one is C=C(F)C(=O)C(C)(C)C.
What is the InChIKey of 2-fluoro-4,4-dimethylpent-1-en-3-one?
The InChIKey is LJJIXMGBHIUBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO/c1-5(8)6(9)7(2,3)4/h1H2,2-4H3.
What are the key properties of 2-fluoro-4,4-dimethylpent-1-en-3-one?
2-fluoro-4,4-dimethylpent-1-en-3-one has a molecular weight of 130.16 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 90295056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).