1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one

C11H21F2O4P — CID 54175281

IUPAC1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one
SMILESCCC(C)(C)CC(F)(F)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C11H21F2O4P/c1-6-10(2,3)8-11(12,13)9(14)7-18(15,16-4)17-5/h6-8H2,1-5H3
InChIKeyOXWLABAJXNKHIB-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.50
Rot. Bonds8

About 1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one

1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one (PubChem CID 54175281) has the molecular formula C11H21F2O4P and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one
PubChem CID54175281
Molecular FormulaC11H21F2O4P
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one
SMILESCCC(C)(C)CC(F)(F)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C11H21F2O4P/c1-6-10(2,3)8-11(12,13)9(14)7-18(15,16-4)17-5/h6-8H2,1-5H3
InChIKeyOXWLABAJXNKHIB-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one (CID 54175281) is 1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one is CCC(C)(C)CC(F)(F)C(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one?
The InChIKey is OXWLABAJXNKHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2O4P/c1-6-10(2,3)8-11(12,13)9(14)7-18(15,16-4)17-5/h6-8H2,1-5H3.
What are the key properties of 1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one?
1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one has a molecular weight of 286.25 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one is sourced from PubChem (CID 54175281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).