1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one

C11H20F3O4P — CID 54398127

IUPAC1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one
SMILESCCCCC(C)(C(=O)CP(=O)(OC)OC)C(F)(F)F
InChIInChI=1S/C11H20F3O4P/c1-5-6-7-10(2,11(12,13)14)9(15)8-19(16,17-3)18-4/h5-8H2,1-4H3
InChIKeyVLMBMPMVZZAWOU-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.80
Rot. Bonds8

About 1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one

1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one (PubChem CID 54398127) has the molecular formula C11H20F3O4P and a molecular weight of 304.25 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one
PubChem CID54398127
Molecular FormulaC11H20F3O4P
Molecular Weight304.25 g/mol
Exact Mass304.11
IUPAC Name1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one
SMILESCCCCC(C)(C(=O)CP(=O)(OC)OC)C(F)(F)F
InChIInChI=1S/C11H20F3O4P/c1-5-6-7-10(2,11(12,13)14)9(15)8-19(16,17-3)18-4/h5-8H2,1-4H3
InChIKeyVLMBMPMVZZAWOU-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.80
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

1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one
CID 11118722
3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one
CID 161084046
1-dimethoxyphosphorylpentadecan-2-one
CID 11013076
1-dimethoxyphosphoryl-3-fluorononan-2-one
CID 15003083
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258
(E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one
CID 89415689
(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate
CID 175397568
N,N-diethyl-2-methyl-2-(trifluoromethyl)octanamide
CID 87943208
tert-butyl 2-dimethoxyphosphorylacetate
CID 4564495
3,3-difluoro-1-[methoxy(methyl)phosphoryl]oxynonan-2-one
CID 57176391
1-dimethoxyphosphorylheptan-2-one;methyl hexanoate
CID 121271648
1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methane;methoxymethane;propane;propan-2-one
CID 160787315

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one (CID 54398127) is 1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one is CCCCC(C)(C(=O)CP(=O)(OC)OC)C(F)(F)F.
What is the InChIKey of 1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one?
The InChIKey is VLMBMPMVZZAWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3O4P/c1-5-6-7-10(2,11(12,13)14)9(15)8-19(16,17-3)18-4/h5-8H2,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one?
1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one has a molecular weight of 304.25 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one is sourced from PubChem (CID 54398127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).