12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

C14H10F21O3P — CID 99707415

IUPAC12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
SMILESCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C14H10F21O3P/c1-37-39(36,38-2)4-3-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h3-4H2,1-2H3
InChIKeyUJGOERJAHVHANM-UHFFFAOYSA-N
MW656.16 g/mol
LogP8.14
Rot. Bonds13

About 12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane (PubChem CID 99707415) has the molecular formula C14H10F21O3P and a molecular weight of 656.16 g/mol. Its IUPAC name is 12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane.

Molecular Properties

Compound Name12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
PubChem CID99707415
Molecular FormulaC14H10F21O3P
Molecular Weight656.16 g/mol
Exact Mass656.00
IUPAC Name12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
SMILESCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C14H10F21O3P/c1-37-39(36,38-2)4-3-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h3-4H2,1-2H3
InChIKeyUJGOERJAHVHANM-UHFFFAOYSA-N
XLogP8.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.16
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane?
The IUPAC name of 12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane (CID 99707415) is 12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane.
What is the SMILES notation for 12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane?
The canonical SMILES for 12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane is COP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC.
What is the InChIKey of 12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane?
The InChIKey is UJGOERJAHVHANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F21O3P/c1-37-39(36,38-2)4-3-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h3-4H2,1-2H3.
What are the key properties of 12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane?
12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane has a molecular weight of 656.16 g/mol, XLogP of 8.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane is sourced from PubChem (CID 99707415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).