4-fluoro-4-methylpent-1-en-3-one

C6H9FO — CID 91175262

IUPAC4-fluoro-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)F
InChIInChI=1S/C6H9FO/c1-4-5(8)6(2,3)7/h4H,1H2,2-3H3
InChIKeySLWPEAGWABMDCC-UHFFFAOYSA-N
MW116.13 g/mol
LogP1.49
Rot. Bonds2

About 4-fluoro-4-methylpent-1-en-3-one

4-fluoro-4-methylpent-1-en-3-one (PubChem CID 91175262) has the molecular formula C6H9FO and a molecular weight of 116.13 g/mol. Its IUPAC name is 4-fluoro-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-fluoro-4-methylpent-1-en-3-one
PubChem CID91175262
Molecular FormulaC6H9FO
Molecular Weight116.13 g/mol
Exact Mass116.06
IUPAC Name4-fluoro-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)F
InChIInChI=1S/C6H9FO/c1-4-5(8)6(2,3)7/h4H,1H2,2-3H3
InChIKeySLWPEAGWABMDCC-UHFFFAOYSA-N
XLogP1.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.13
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methylpent-1-en-3-one?
The IUPAC name of 4-fluoro-4-methylpent-1-en-3-one (CID 91175262) is 4-fluoro-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-fluoro-4-methylpent-1-en-3-one?
The canonical SMILES for 4-fluoro-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)F.
What is the InChIKey of 4-fluoro-4-methylpent-1-en-3-one?
The InChIKey is SLWPEAGWABMDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO/c1-4-5(8)6(2,3)7/h4H,1H2,2-3H3.
What are the key properties of 4-fluoro-4-methylpent-1-en-3-one?
4-fluoro-4-methylpent-1-en-3-one has a molecular weight of 116.13 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methylpent-1-en-3-one is sourced from PubChem (CID 91175262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).