4,4-difluoro-2,2-dimethylhex-5-en-3-one

C8H12F2O — CID 13109984

IUPAC4,4-difluoro-2,2-dimethylhex-5-en-3-one
SMILESC=CC(F)(F)C(=O)C(C)(C)C
InChIInChI=1S/C8H12F2O/c1-5-8(9,10)6(11)7(2,3)4/h5H,1H2,2-4H3
InChIKeyMJBSTCNQPRLYRB-UHFFFAOYSA-N
MW162.18 g/mol
LogP2.42
Rot. Bonds2

About 4,4-difluoro-2,2-dimethylhex-5-en-3-one

4,4-difluoro-2,2-dimethylhex-5-en-3-one (PubChem CID 13109984) has the molecular formula C8H12F2O and a molecular weight of 162.18 g/mol. Its IUPAC name is 4,4-difluoro-2,2-dimethylhex-5-en-3-one.

Molecular Properties

Compound Name4,4-difluoro-2,2-dimethylhex-5-en-3-one
PubChem CID13109984
Molecular FormulaC8H12F2O
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name4,4-difluoro-2,2-dimethylhex-5-en-3-one
SMILESC=CC(F)(F)C(=O)C(C)(C)C
InChIInChI=1S/C8H12F2O/c1-5-8(9,10)6(11)7(2,3)4/h5H,1H2,2-4H3
InChIKeyMJBSTCNQPRLYRB-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2,2-dimethylhex-5-en-3-one?
The IUPAC name of 4,4-difluoro-2,2-dimethylhex-5-en-3-one (CID 13109984) is 4,4-difluoro-2,2-dimethylhex-5-en-3-one.
What is the SMILES notation for 4,4-difluoro-2,2-dimethylhex-5-en-3-one?
The canonical SMILES for 4,4-difluoro-2,2-dimethylhex-5-en-3-one is C=CC(F)(F)C(=O)C(C)(C)C.
What is the InChIKey of 4,4-difluoro-2,2-dimethylhex-5-en-3-one?
The InChIKey is MJBSTCNQPRLYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O/c1-5-8(9,10)6(11)7(2,3)4/h5H,1H2,2-4H3.
What are the key properties of 4,4-difluoro-2,2-dimethylhex-5-en-3-one?
4,4-difluoro-2,2-dimethylhex-5-en-3-one has a molecular weight of 162.18 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2,2-dimethylhex-5-en-3-one is sourced from PubChem (CID 13109984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).