acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid

C4H12O9P2 — CID 174508133

IUPACacetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid
SMILESCC(=O)O.CC(P(=O)(O)O)P(=O)(O)OO
InChIInChI=1S/C2H8O7P2.C2H4O2/c1-2(10(4,5)6)11(7,8)9-3;1-2(3)4/h2-3H,1H3,(H,7,8)(H2,4,5,6);1H3,(H,3,4)
InChIKeyIRWWUUYQCLBRPI-UHFFFAOYSA-N
MW266.08 g/mol
LogP0.28
Rot. Bonds3

About acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid

acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid (PubChem CID 174508133) has the molecular formula C4H12O9P2 and a molecular weight of 266.08 g/mol. Its IUPAC name is acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid.

Molecular Properties

Compound Nameacetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid
PubChem CID174508133
Molecular FormulaC4H12O9P2
Molecular Weight266.08 g/mol
Exact Mass266.00
IUPAC Nameacetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid
SMILESCC(=O)O.CC(P(=O)(O)O)P(=O)(O)OO
InChIInChI=1S/C2H8O7P2.C2H4O2/c1-2(10(4,5)6)11(7,8)9-3;1-2(3)4/h2-3H,1H3,(H,7,8)(H2,4,5,6);1H3,(H,3,4)
InChIKeyIRWWUUYQCLBRPI-UHFFFAOYSA-N
XLogP0.28
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[hydroxy(hydroxymethoxy)phosphoryl]ethylphosphonic acid
CID 175165576
acetic acid;boric acid;phosphoric acid
CID 87603832
acetic acid;cobalt;phosphoric acid
CID 174842184
acetic acid;ruthenium
CID 175502908
potassium;acetic acid;hydride;phosphoric acid
CID 173226797
acetic acid;azane;phosphoric acid;zinc
CID 174918986
acetic acid;phosphono dihydrogen phosphate;phosphoric acid
CID 88733603
acetic acid;fluoroform
CID 87238268
calcium;acetic acid;hydrogen phosphate
CID 155194224
tetrasodium;acetic acid;azane;hydride;phosphoric acid
CID 173436604
acetic acid
CID 158444727
2-(1-phosphonoethoxy)propanoic acid
CID 146452583

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid?
The IUPAC name of acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid (CID 174508133) is acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid.
What is the SMILES notation for acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid?
The canonical SMILES for acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid is CC(=O)O.CC(P(=O)(O)O)P(=O)(O)OO.
What is the InChIKey of acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid?
The InChIKey is IRWWUUYQCLBRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8O7P2.C2H4O2/c1-2(10(4,5)6)11(7,8)9-3;1-2(3)4/h2-3H,1H3,(H,7,8)(H2,4,5,6);1H3,(H,3,4).
What are the key properties of acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid?
acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid has a molecular weight of 266.08 g/mol, XLogP of 0.28, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[hydroperoxy(hydroxy)phosphoryl]ethylphosphonic acid is sourced from PubChem (CID 174508133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).