3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne

C11H15F2O4P — CID 175831091

IUPAC3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne
SMILESC#CC(C)OCC(COC(C)C#C)OP(=O)(F)F
InChIInChI=1S/C11H15F2O4P/c1-5-9(3)15-7-11(17-18(12,13)14)8-16-10(4)6-2/h1-2,9-11H,7-8H2,3-4H3
InChIKeyWRIQELPKXSMTRZ-UHFFFAOYSA-N
MW280.21 g/mol
LogP2.50
Rot. Bonds8

About 3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne

3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne (PubChem CID 175831091) has the molecular formula C11H15F2O4P and a molecular weight of 280.21 g/mol. Its IUPAC name is 3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne.

Molecular Properties

Compound Name3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne
PubChem CID175831091
Molecular FormulaC11H15F2O4P
Molecular Weight280.21 g/mol
Exact Mass280.07
IUPAC Name3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne
SMILESC#CC(C)OCC(COC(C)C#C)OP(=O)(F)F
InChIInChI=1S/C11H15F2O4P/c1-5-9(3)15-7-11(17-18(12,13)14)8-16-10(4)6-2/h1-2,9-11H,7-8H2,3-4H3
InChIKeyWRIQELPKXSMTRZ-UHFFFAOYSA-N
XLogP2.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-difluorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane
CID 166519573
(1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate
CID 175353293
bis(but-3-yn-2-yloxy)phosphorylformic acid
CID 122635944
3-(3,3,3-trifluoropropoxy)but-1-yne
CID 54141524
2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol
CID 175370185
tris(hepta-1,6-diyn-4-yl) phosphate
CID 121482572
1-but-3-yn-2-yloxy-3-methylbut-2-ene
CID 101097437
but-3-yn-2-yl carbonofluoridate
CID 126746139
1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxypentane
CID 91716491
fluoro(2-fluoropropoxy)phosphinic acid
CID 150074483
1,2,3-tris[di(propan-2-yl)phosphoryloxy]propane
CID 23081759
2-[2-dichlorophosphoryloxy-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]-1,1,1,3,3,3-hexafluoropropane
CID 166519564

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne?
The IUPAC name of 3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne (CID 175831091) is 3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne.
What is the SMILES notation for 3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne?
The canonical SMILES for 3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne is C#CC(C)OCC(COC(C)C#C)OP(=O)(F)F.
What is the InChIKey of 3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne?
The InChIKey is WRIQELPKXSMTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2O4P/c1-5-9(3)15-7-11(17-18(12,13)14)8-16-10(4)6-2/h1-2,9-11H,7-8H2,3-4H3.
What are the key properties of 3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne?
3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne has a molecular weight of 280.21 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne is sourced from PubChem (CID 175831091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).