(1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate

C11H17F2O6P — CID 175353293

IUPAC(1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate
SMILESC#CC(C)OCC(OP(=O)(O)O)C(F)(F)OC(C)C=C
InChIInChI=1S/C11H17F2O6P/c1-5-8(3)17-7-10(19-20(14,15)16)11(12,13)18-9(4)6-2/h1,6,8-10H,2,7H2,3-4H3,(H2,14,15,16)
InChIKeyZJCYHOMIMYPUCN-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.69
Rot. Bonds9

About (1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate

(1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate (PubChem CID 175353293) has the molecular formula C11H17F2O6P and a molecular weight of 314.22 g/mol. Its IUPAC name is (1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate
PubChem CID175353293
Molecular FormulaC11H17F2O6P
Molecular Weight314.22 g/mol
Exact Mass314.07
IUPAC Name(1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate
SMILESC#CC(C)OCC(OP(=O)(O)O)C(F)(F)OC(C)C=C
InChIInChI=1S/C11H17F2O6P/c1-5-8(3)17-7-10(19-20(14,15)16)11(12,13)18-9(4)6-2/h1,6,8-10H,2,7H2,3-4H3,(H2,14,15,16)
InChIKeyZJCYHOMIMYPUCN-UHFFFAOYSA-N
XLogP1.69
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne
CID 175831091
(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate
CID 175304100
but-3-en-2-yloxy(ethenyl)phosphinic acid
CID 88761549
3-(3,3,3-trifluoropropoxy)but-1-yne
CID 54141524
5-methoxypent-1-en-3-yl dihydrogen phosphate
CID 175476467
3-(1,1,2-trifluoropropoxy)but-1-yne
CID 173218109
3-[prop-2-ynoxy(prop-2-ynyl)phosphoryl]oxybut-1-ene
CID 175439589
ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphinic acid
CID 87623347
4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid
CID 118644130
oct-6-en-1-yn-3-yl dihydrogen phosphate
CID 174748672
1-cyanoethyl dihydrogen phosphate
CID 18179255
bis(but-3-yn-2-yloxy)phosphorylformic acid
CID 122635944

Frequently Asked Questions

What is the IUPAC name of (1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate?
The IUPAC name of (1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate (CID 175353293) is (1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate?
The canonical SMILES for (1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate is C#CC(C)OCC(OP(=O)(O)O)C(F)(F)OC(C)C=C.
What is the InChIKey of (1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate?
The InChIKey is ZJCYHOMIMYPUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2O6P/c1-5-8(3)17-7-10(19-20(14,15)16)11(12,13)18-9(4)6-2/h1,6,8-10H,2,7H2,3-4H3,(H2,14,15,16).
What are the key properties of (1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate?
(1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate has a molecular weight of 314.22 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-3-en-2-yloxy-3-but-3-yn-2-yloxy-1,1-difluoropropan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 175353293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).