[(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C17H31F2O7P — CID 168981433

IUPAC[(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCCC(C)C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C17H31F2O7P/c1-9-12(2)17(18,19)27(22,25-10-23-13(20)15(3,4)5)26-11-24-14(21)16(6,7)8/h12H,9-11H2,1-8H3
InChIKeyXGINFOGUKFYQNC-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.95
Rot. Bonds9

About [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 168981433) has the molecular formula C17H31F2O7P and a molecular weight of 416.40 g/mol. Its IUPAC name is [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID168981433
Molecular FormulaC17H31F2O7P
Molecular Weight416.40 g/mol
Exact Mass416.18
IUPAC Name[(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCCC(C)C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C17H31F2O7P/c1-9-12(2)17(18,19)27(22,25-10-23-13(20)15(3,4)5)26-11-24-14(21)16(6,7)8/h12H,9-11H2,1-8H3
InChIKeyXGINFOGUKFYQNC-UHFFFAOYSA-N
XLogP4.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 168981433) is [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CCC(C)C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is XGINFOGUKFYQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2O7P/c1-9-12(2)17(18,19)27(22,25-10-23-13(20)15(3,4)5)26-11-24-14(21)16(6,7)8/h12H,9-11H2,1-8H3.
What are the key properties of [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 416.40 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 168981433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).