3,3-difluoro-4-methylpent-4-en-2-one

C6H8F2O — CID 138749678

IUPAC3,3-difluoro-4-methylpent-4-en-2-one
SMILESC=C(C)C(F)(F)C(C)=O
InChIInChI=1S/C6H8F2O/c1-4(2)6(7,8)5(3)9/h1H2,2-3H3
InChIKeyDRVHSODFBJWLQH-UHFFFAOYSA-N
MW134.12 g/mol
LogP1.79
Rot. Bonds2

About 3,3-difluoro-4-methylpent-4-en-2-one

3,3-difluoro-4-methylpent-4-en-2-one (PubChem CID 138749678) has the molecular formula C6H8F2O and a molecular weight of 134.12 g/mol. Its IUPAC name is 3,3-difluoro-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name3,3-difluoro-4-methylpent-4-en-2-one
PubChem CID138749678
Molecular FormulaC6H8F2O
Molecular Weight134.12 g/mol
Exact Mass134.05
IUPAC Name3,3-difluoro-4-methylpent-4-en-2-one
SMILESC=C(C)C(F)(F)C(C)=O
InChIInChI=1S/C6H8F2O/c1-4(2)6(7,8)5(3)9/h1H2,2-3H3
InChIKeyDRVHSODFBJWLQH-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.12
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Penten-2-one, 4-methyl-
CID 19543
3,3-Difluoro-6-Methyl-5-Hepten-2-One
CID 11829749
(3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one
CID 15939368
1,1,1-Trifluoro-3,4-dimethylpent-4-en-2-one
CID 21729574
1,1-Difluoro-6-methylhept-5-en-2-one
CID 21733040
1,1,1-Trifluoro-3,3,4-trimethyl-4-penten-2-one
CID 15182716
5,5-Difluoro-2-methylpent-1-en-3-one
CID 20610393
5,5-Difluoro-4-methylpent-4-en-2-one
CID 20758168
2-(Trifluoromethyl)hex-1-en-3-one
CID 20802289
2-(Trifluoromethyl)pent-1-en-3-one
CID 20802290
4,5,5-Trifluoro-2-methylpent-1-en-3-one
CID 23469358
6,6-Difluorohex-5-en-2-one
CID 45085439

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methylpent-4-en-2-one?
The IUPAC name of 3,3-difluoro-4-methylpent-4-en-2-one (CID 138749678) is 3,3-difluoro-4-methylpent-4-en-2-one.
What is the SMILES notation for 3,3-difluoro-4-methylpent-4-en-2-one?
The canonical SMILES for 3,3-difluoro-4-methylpent-4-en-2-one is C=C(C)C(F)(F)C(C)=O.
What is the InChIKey of 3,3-difluoro-4-methylpent-4-en-2-one?
The InChIKey is DRVHSODFBJWLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O/c1-4(2)6(7,8)5(3)9/h1H2,2-3H3.
What are the key properties of 3,3-difluoro-4-methylpent-4-en-2-one?
3,3-difluoro-4-methylpent-4-en-2-one has a molecular weight of 134.12 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methylpent-4-en-2-one is sourced from PubChem (CID 138749678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).