[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane

C16H31F2O6P — CID 169170860

IUPAC[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane
SMILESCC.CC(C)(C)C(=O)OCOP(OCOC(=O)C(C)(C)C)C(C)(F)F
InChIInChI=1S/C14H25F2O6P.C2H6/c1-12(2,3)10(17)19-8-21-23(14(7,15)16)22-9-20-11(18)13(4,5)6;1-2/h8-9H2,1-7H3;1-2H3
InChIKeyYXAZEPDUNHWRJI-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.06
Rot. Bonds7

About [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane

[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane (PubChem CID 169170860) has the molecular formula C16H31F2O6P and a molecular weight of 388.39 g/mol. Its IUPAC name is [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane.

Molecular Properties

Compound Name[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane
PubChem CID169170860
Molecular FormulaC16H31F2O6P
Molecular Weight388.39 g/mol
Exact Mass388.18
IUPAC Name[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane
SMILESCC.CC(C)(C)C(=O)OCOP(OCOC(=O)C(C)(C)C)C(C)(F)F
InChIInChI=1S/C14H25F2O6P.C2H6/c1-12(2,3)10(17)19-8-21-23(14(7,15)16)22-9-20-11(18)13(4,5)6;1-2/h8-9H2,1-7H3;1-2H3
InChIKeyYXAZEPDUNHWRJI-UHFFFAOYSA-N
XLogP5.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane?
The IUPAC name of [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane (CID 169170860) is [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane.
What is the SMILES notation for [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane?
The canonical SMILES for [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane is CC.CC(C)(C)C(=O)OCOP(OCOC(=O)C(C)(C)C)C(C)(F)F.
What is the InChIKey of [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane?
The InChIKey is YXAZEPDUNHWRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2O6P.C2H6/c1-12(2,3)10(17)19-8-21-23(14(7,15)16)22-9-20-11(18)13(4,5)6;1-2/h8-9H2,1-7H3;1-2H3.
What are the key properties of [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane?
[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane has a molecular weight of 388.39 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane is sourced from PubChem (CID 169170860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).