2-methoxyethynylphosphonic acid

C3H5O4P — CID 90230308

IUPAC2-methoxyethynylphosphonic acid
SMILESCOC#CP(=O)(O)O
InChIInChI=1S/C3H5O4P/c1-7-2-3-8(4,5)6/h1H3,(H2,4,5,6)
InChIKeyXRWWIMRGIHQBQX-UHFFFAOYSA-N
MW136.04 g/mol
LogP-0.27
Rot. Bonds

About 2-methoxyethynylphosphonic acid

2-methoxyethynylphosphonic acid (PubChem CID 90230308) has the molecular formula C3H5O4P and a molecular weight of 136.04 g/mol. Its IUPAC name is 2-methoxyethynylphosphonic acid.

Molecular Properties

Compound Name2-methoxyethynylphosphonic acid
PubChem CID90230308
Molecular FormulaC3H5O4P
Molecular Weight136.04 g/mol
Exact Mass135.99
IUPAC Name2-methoxyethynylphosphonic acid
SMILESCOC#CP(=O)(O)O
InChIInChI=1S/C3H5O4P/c1-7-2-3-8(4,5)6/h1H3,(H2,4,5,6)
InChIKeyXRWWIMRGIHQBQX-UHFFFAOYSA-N
XLogP-0.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.04
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl hypochlorite;phosphoric acid
CID 175163315
carbanylium;methyl dihydrogen phosphate
CID 165007935
acetonitrile;methyl dihydrogen phosphate
CID 161328274
3-hydroxyprop-1-ynylphosphonic acid
CID 88775672
tris(dimethyl hydrogen phosphate);titanium
CID 131876605
cobalt;methyl dihydrogen phosphate;nickel
CID 175031346
fluoro(methoxy)phosphinic acid
CID 23235630
formaldehyde;bis(methyl dihydrogen phosphate)
CID 174780160
dipotassium;hydride;methyl dihydrogen phosphate
CID 174980148
dimethyl hydrogen phosphate;heptahydrate
CID 175149976
dimethyl hydrogen phosphate;methane
CID 88807117
prop-1-ynyl dihydrogen phosphate
CID 57426476

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethynylphosphonic acid?
The IUPAC name of 2-methoxyethynylphosphonic acid (CID 90230308) is 2-methoxyethynylphosphonic acid.
What is the SMILES notation for 2-methoxyethynylphosphonic acid?
The canonical SMILES for 2-methoxyethynylphosphonic acid is COC#CP(=O)(O)O.
What is the InChIKey of 2-methoxyethynylphosphonic acid?
The InChIKey is XRWWIMRGIHQBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5O4P/c1-7-2-3-8(4,5)6/h1H3,(H2,4,5,6).
What are the key properties of 2-methoxyethynylphosphonic acid?
2-methoxyethynylphosphonic acid has a molecular weight of 136.04 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethynylphosphonic acid is sourced from PubChem (CID 90230308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).