6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one

C10H12F2O3 — CID 156737087

IUPAC6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one
SMILESCC(C)C(=O)C#CC(F)(F)OC1COC1
InChIInChI=1S/C10H12F2O3/c1-7(2)9(13)3-4-10(11,12)15-8-5-14-6-8/h7-8H,5-6H2,1-2H3
InChIKeySGVMQTXYYKGWMP-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.22
Rot. Bonds3

About 6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one

6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one (PubChem CID 156737087) has the molecular formula C10H12F2O3 and a molecular weight of 218.20 g/mol. Its IUPAC name is 6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one.

Molecular Properties

Compound Name6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one
PubChem CID156737087
Molecular FormulaC10H12F2O3
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one
SMILESCC(C)C(=O)C#CC(F)(F)OC1COC1
InChIInChI=1S/C10H12F2O3/c1-7(2)9(13)3-4-10(11,12)15-8-5-14-6-8/h7-8H,5-6H2,1-2H3
InChIKeySGVMQTXYYKGWMP-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one?
The IUPAC name of 6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one (CID 156737087) is 6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one.
What is the SMILES notation for 6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one?
The canonical SMILES for 6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one is CC(C)C(=O)C#CC(F)(F)OC1COC1.
What is the InChIKey of 6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one?
The InChIKey is SGVMQTXYYKGWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3/c1-7(2)9(13)3-4-10(11,12)15-8-5-14-6-8/h7-8H,5-6H2,1-2H3.
What are the key properties of 6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one?
6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one has a molecular weight of 218.20 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-methyl-6-(oxetan-3-yloxy)hex-4-yn-3-one is sourced from PubChem (CID 156737087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).