pent-1-yn-3-yloxycarbonylphosphonic acid

C6H9O5P — CID 155605656

IUPACpent-1-yn-3-yloxycarbonylphosphonic acid
SMILESC#CC(CC)OC(=O)P(=O)(O)O
InChIInChI=1S/C6H9O5P/c1-3-5(4-2)11-6(7)12(8,9)10/h1,5H,4H2,2H3,(H2,8,9,10)
InChIKeyUTJZDRRRFBGLKV-UHFFFAOYSA-N
MW192.11 g/mol
LogP0.71
Rot. Bonds3

About pent-1-yn-3-yloxycarbonylphosphonic acid

pent-1-yn-3-yloxycarbonylphosphonic acid (PubChem CID 155605656) has the molecular formula C6H9O5P and a molecular weight of 192.11 g/mol. Its IUPAC name is pent-1-yn-3-yloxycarbonylphosphonic acid.

Molecular Properties

Compound Namepent-1-yn-3-yloxycarbonylphosphonic acid
PubChem CID155605656
Molecular FormulaC6H9O5P
Molecular Weight192.11 g/mol
Exact Mass192.02
IUPAC Namepent-1-yn-3-yloxycarbonylphosphonic acid
SMILESC#CC(CC)OC(=O)P(=O)(O)O
InChIInChI=1S/C6H9O5P/c1-3-5(4-2)11-6(7)12(8,9)10/h1,5H,4H2,2H3,(H2,8,9,10)
InChIKeyUTJZDRRRFBGLKV-UHFFFAOYSA-N
XLogP0.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.11
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 pent-1-yn-3-yloxycarbonylphosphonic acid?
The IUPAC name of pent-1-yn-3-yloxycarbonylphosphonic acid (CID 155605656) is pent-1-yn-3-yloxycarbonylphosphonic acid.
What is the SMILES notation for pent-1-yn-3-yloxycarbonylphosphonic acid?
The canonical SMILES for pent-1-yn-3-yloxycarbonylphosphonic acid is C#CC(CC)OC(=O)P(=O)(O)O.
What is the InChIKey of pent-1-yn-3-yloxycarbonylphosphonic acid?
The InChIKey is UTJZDRRRFBGLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O5P/c1-3-5(4-2)11-6(7)12(8,9)10/h1,5H,4H2,2H3,(H2,8,9,10).
What are the key properties of pent-1-yn-3-yloxycarbonylphosphonic acid?
pent-1-yn-3-yloxycarbonylphosphonic acid has a molecular weight of 192.11 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-yn-3-yloxycarbonylphosphonic acid is sourced from PubChem (CID 155605656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).