1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane

C14H20F12O6P2 — CID 155293681

IUPAC1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane
SMILESCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCP(=O)(OC)OC)OC
InChIInChI=1S/C14H20F12O6P2/c1-29-33(27,30-2)7-5-9(15,16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)6-8-34(28,31-3)32-4/h5-8H2,1-4H3
InChIKeyLBLKTRIYSQLZMG-UHFFFAOYSA-N
MW574.23 g/mol
LogP6.55
Rot. Bonds15

About 1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane

1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane (PubChem CID 155293681) has the molecular formula C14H20F12O6P2 and a molecular weight of 574.23 g/mol. Its IUPAC name is 1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane.

Molecular Properties

Compound Name1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane
PubChem CID155293681
Molecular FormulaC14H20F12O6P2
Molecular Weight574.23 g/mol
Exact Mass574.05
IUPAC Name1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane
SMILESCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCP(=O)(OC)OC)OC
InChIInChI=1S/C14H20F12O6P2/c1-29-33(27,30-2)7-5-9(15,16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)6-8-34(28,31-3)32-4/h5-8H2,1-4H3
InChIKeyLBLKTRIYSQLZMG-UHFFFAOYSA-N
XLogP6.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.23
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane?
The IUPAC name of 1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane (CID 155293681) is 1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane.
What is the SMILES notation for 1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane?
The canonical SMILES for 1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane is COP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCP(=O)(OC)OC)OC.
What is the InChIKey of 1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane?
The InChIKey is LBLKTRIYSQLZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F12O6P2/c1-29-33(27,30-2)7-5-9(15,16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)6-8-34(28,31-3)32-4/h5-8H2,1-4H3.
What are the key properties of 1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane?
1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane has a molecular weight of 574.23 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-bis(dimethoxyphosphoryl)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane is sourced from PubChem (CID 155293681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).