bis(but-3-yn-2-yloxy)phosphorylformic acid

C9H11O5P — CID 122635944

IUPACbis(but-3-yn-2-yloxy)phosphorylformic acid
SMILESC#CC(C)OP(=O)(OC(C)C#C)C(=O)O
InChIInChI=1S/C9H11O5P/c1-5-7(3)13-15(12,9(10)11)14-8(4)6-2/h1-2,7-8H,3-4H3,(H,10,11)
InChIKeyPEYMEGNXEAYYQQ-UHFFFAOYSA-N
MW230.16 g/mol
LogP1.93
Rot. Bonds5

About bis(but-3-yn-2-yloxy)phosphorylformic acid

bis(but-3-yn-2-yloxy)phosphorylformic acid (PubChem CID 122635944) has the molecular formula C9H11O5P and a molecular weight of 230.16 g/mol. Its IUPAC name is bis(but-3-yn-2-yloxy)phosphorylformic acid.

Molecular Properties

Compound Namebis(but-3-yn-2-yloxy)phosphorylformic acid
PubChem CID122635944
Molecular FormulaC9H11O5P
Molecular Weight230.16 g/mol
Exact Mass230.03
IUPAC Namebis(but-3-yn-2-yloxy)phosphorylformic acid
SMILESC#CC(C)OP(=O)(OC(C)C#C)C(=O)O
InChIInChI=1S/C9H11O5P/c1-5-7(3)13-15(12,9(10)11)14-8(4)6-2/h1-2,7-8H,3-4H3,(H,10,11)
InChIKeyPEYMEGNXEAYYQQ-UHFFFAOYSA-N
XLogP1.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 51.93
H-Bond Donors ≤ 51
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

but-3-yn-2-yl carbonofluoridate
CID 126746139
but-3-yn-2-yl methanesulfonate
CID 5461178
but-3-yn-2-yl hydrogen sulfite
CID 87459125
[(2R)-but-3-yn-2-yl] methanesulfonate
CID 11105518
acetic acid;but-3-yn-2-ol
CID 71353885
3-(3-but-3-yn-2-yloxy-2-difluorophosphoryloxypropoxy)but-1-yne
CID 175831091
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125
2-but-3-yn-2-yl-2-methylpropanedioic acid
CID 87459391
1-[butyl(but-3-yn-2-yloxy)phosphoryl]oxypentane
CID 91716491
4-but-3-yn-2-yloxybenzoic acid
CID 106794632
dicalcium;hydride;2-phosphonooxypropanoic acid
CID 174241121
[(2S)-but-3-yn-2-yl] N-tert-butylcarbamate
CID 142798717

Frequently Asked Questions

What is the IUPAC name of bis(but-3-yn-2-yloxy)phosphorylformic acid?
The IUPAC name of bis(but-3-yn-2-yloxy)phosphorylformic acid (CID 122635944) is bis(but-3-yn-2-yloxy)phosphorylformic acid.
What is the SMILES notation for bis(but-3-yn-2-yloxy)phosphorylformic acid?
The canonical SMILES for bis(but-3-yn-2-yloxy)phosphorylformic acid is C#CC(C)OP(=O)(OC(C)C#C)C(=O)O.
What is the InChIKey of bis(but-3-yn-2-yloxy)phosphorylformic acid?
The InChIKey is PEYMEGNXEAYYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O5P/c1-5-7(3)13-15(12,9(10)11)14-8(4)6-2/h1-2,7-8H,3-4H3,(H,10,11).
What are the key properties of bis(but-3-yn-2-yloxy)phosphorylformic acid?
bis(but-3-yn-2-yloxy)phosphorylformic acid has a molecular weight of 230.16 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-yn-2-yloxy)phosphorylformic acid is sourced from PubChem (CID 122635944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).