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

C16H29F2O7P — CID 169218778

IUPAC[(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C16H29F2O7P/c1-11(2)16(17,18)26(21,24-9-22-12(19)14(3,4)5)25-10-23-13(20)15(6,7)8/h11H,9-10H2,1-8H3
InChIKeyRQLGCDABXLKMKL-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.56
Rot. Bonds8

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

[(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 169218778) has the molecular formula C16H29F2O7P and a molecular weight of 402.37 g/mol. Its IUPAC name is [(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID169218778
Molecular FormulaC16H29F2O7P
Molecular Weight402.37 g/mol
Exact Mass402.16
IUPAC Name[(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C16H29F2O7P/c1-11(2)16(17,18)26(21,24-9-22-12(19)14(3,4)5)25-10-23-13(20)15(6,7)8/h11H,9-10H2,1-8H3
InChIKeyRQLGCDABXLKMKL-UHFFFAOYSA-N
XLogP4.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.56
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 169218778) is [(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(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-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is RQLGCDABXLKMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2O7P/c1-11(2)16(17,18)26(21,24-9-22-12(19)14(3,4)5)25-10-23-13(20)15(6,7)8/h11H,9-10H2,1-8H3.
What are the key properties of [(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 402.37 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1-difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169218778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).