but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate

C13H15O5P — CID 122645298

IUPACbut-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate
SMILESC#CC(C)OC(=O)P(=O)(OC(C)C#C)OC(C)C#C
InChIInChI=1S/C13H15O5P/c1-7-10(4)16-13(14)19(15,17-11(5)8-2)18-12(6)9-3/h1-3,10-12H,4-6H3
InChIKeyKOLNCEXJNIEWIK-UHFFFAOYSA-N
MW282.23 g/mol
LogP2.41
Rot. Bonds6

About but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate

but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate (PubChem CID 122645298) has the molecular formula C13H15O5P and a molecular weight of 282.23 g/mol. Its IUPAC name is but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate.

Molecular Properties

Compound Namebut-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate
PubChem CID122645298
Molecular FormulaC13H15O5P
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Namebut-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate
SMILESC#CC(C)OC(=O)P(=O)(OC(C)C#C)OC(C)C#C
InChIInChI=1S/C13H15O5P/c1-7-10(4)16-13(14)19(15,17-11(5)8-2)18-12(6)9-3/h1-3,10-12H,4-6H3
InChIKeyKOLNCEXJNIEWIK-UHFFFAOYSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate?
The IUPAC name of but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate (CID 122645298) is but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate.
What is the SMILES notation for but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate?
The canonical SMILES for but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate is C#CC(C)OC(=O)P(=O)(OC(C)C#C)OC(C)C#C.
What is the InChIKey of but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate?
The InChIKey is KOLNCEXJNIEWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15O5P/c1-7-10(4)16-13(14)19(15,17-11(5)8-2)18-12(6)9-3/h1-3,10-12H,4-6H3.
What are the key properties of but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate?
but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate has a molecular weight of 282.23 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl bis(but-3-yn-2-yloxy)phosphorylformate is sourced from PubChem (CID 122645298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).