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

C9H17F2O4P — CID 54232743

IUPAC1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one
SMILESCOP(=O)(CC(=O)C(F)(F)CC(C)C)OC
InChIInChI=1S/C9H17F2O4P/c1-7(2)5-9(10,11)8(12)6-16(13,14-3)15-4/h7H,5-6H2,1-4H3
InChIKeyQKKLPAWSGXBPOG-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.72
Rot. Bonds7

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

1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one (PubChem CID 54232743) has the molecular formula C9H17F2O4P and a molecular weight of 258.20 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one
PubChem CID54232743
Molecular FormulaC9H17F2O4P
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one
SMILESCOP(=O)(CC(=O)C(F)(F)CC(C)C)OC
InChIInChI=1S/C9H17F2O4P/c1-7(2)5-9(10,11)8(12)6-16(13,14-3)15-4/h7H,5-6H2,1-4H3
InChIKeyQKKLPAWSGXBPOG-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl (3,3-difluoro-2-oxoheptyl)phosphonate
CID 11118722
1-Dimethoxyphosphoryl-4-methylpentan-2-one
CID 10889104
3-[Diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one
CID 10446578
(5-Ethyl-3,3-difluoro-2-oxoheptyl)phosphonic acid
CID 18930525
1-Diethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one
CID 20285956
1-Dimethoxyphosphoryl-3,3-difluoro-4-methyloctan-2-one
CID 21522843
[(4R)-3,3-difluoro-4,6-dimethyl-2-oxoheptyl]phosphonic acid
CID 22884811
1-Diethoxyphosphoryl-3-(trifluoromethyl)heptan-2-one
CID 53698865
1-Dimethoxyphosphoryl-5-ethyl-3,3-difluoroheptan-2-one
CID 53890544
1-Dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one
CID 54114714
1-Dimethoxyphosphoryl-3,3-difluoro-5,5-dimethylheptan-2-one
CID 54175281
1-Dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one
CID 54398127

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one (CID 54232743) is 1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one is COP(=O)(CC(=O)C(F)(F)CC(C)C)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one?
The InChIKey is QKKLPAWSGXBPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2O4P/c1-7(2)5-9(10,11)8(12)6-16(13,14-3)15-4/h7H,5-6H2,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one?
1-dimethoxyphosphoryl-3,3-difluoro-5-methylhexan-2-one has a molecular weight of 258.20 g/mol, XLogP of 2.72, 7 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-methylhexan-2-one is sourced from PubChem (CID 54232743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).