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

C17H31F2O7P — CID 176768542

IUPAC[(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(F)(F)C(C)(C)C
InChIInChI=1S/C17H31F2O7P/c1-14(2,3)12(20)23-10-25-27(22,17(18,19)16(7,8)9)26-11-24-13(21)15(4,5)6/h10-11H2,1-9H3
InChIKeyBNKLWOVHWDWBJH-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.95
Rot. Bonds7

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

[(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 176768542) has the molecular formula C17H31F2O7P and a molecular weight of 416.40 g/mol. Its IUPAC name is [(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID176768542
Molecular FormulaC17H31F2O7P
Molecular Weight416.40 g/mol
Exact Mass416.18
IUPAC Name[(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(F)(F)C(C)(C)C
InChIInChI=1S/C17H31F2O7P/c1-14(2,3)12(20)23-10-25-27(22,17(18,19)16(7,8)9)26-11-24-13(21)15(4,5)6/h10-11H2,1-9H3
InChIKeyBNKLWOVHWDWBJH-UHFFFAOYSA-N
XLogP4.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
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'}

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Related Compounds

Bis(tert-butyloxymethoxy)oxophosphinocarboxylic acid, methyl ester
CID 452126
[[Bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 23174174
(1,1-Difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 58663099
Difluoromethyl(2-methylpropanoyloxymethoxy)phosphinic acid
CID 139958369
[Difluoromethyl(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 139958370
1,1-Difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphinic acid;ethane
CID 143170634
1,1-Difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 143170635
[(1,1-Difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 168981433
[1,1-Difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane
CID 169170860
(1,1-Difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 169171146
[1,1-Difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 169171157
[(1,1-Difluoro-2-methylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 169218778

Frequently Asked Questions

What is the IUPAC name of [(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 176768542) is [(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(F)(F)C(C)(C)C.
What is the InChIKey of [(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is BNKLWOVHWDWBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2O7P/c1-14(2,3)12(20)23-10-25-27(22,17(18,19)16(7,8)9)26-11-24-13(21)15(4,5)6/h10-11H2,1-9H3.
What are the key properties of [(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 416.40 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1-difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 176768542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).