acetyl 2-phosphonooxyacetate

C4H7O7P — CID 57099286

IUPACacetyl 2-phosphonooxyacetate
SMILESCC(=O)OC(=O)COP(=O)(O)O
InChIInChI=1S/C4H7O7P/c1-3(5)11-4(6)2-10-12(7,8)9/h2H2,1H3,(H2,7,8,9)
InChIKeyXAHSXALZTDNBIL-UHFFFAOYSA-N
MW198.07 g/mol
LogP-0.81
Rot. Bonds3

About acetyl 2-phosphonooxyacetate

acetyl 2-phosphonooxyacetate (PubChem CID 57099286) has the molecular formula C4H7O7P and a molecular weight of 198.07 g/mol. Its IUPAC name is acetyl 2-phosphonooxyacetate.

Molecular Properties

Compound Nameacetyl 2-phosphonooxyacetate
PubChem CID57099286
Molecular FormulaC4H7O7P
Molecular Weight198.07 g/mol
Exact Mass197.99
IUPAC Nameacetyl 2-phosphonooxyacetate
SMILESCC(=O)OC(=O)COP(=O)(O)O
InChIInChI=1S/C4H7O7P/c1-3(5)11-4(6)2-10-12(7,8)9/h2H2,1H3,(H2,7,8,9)
InChIKeyXAHSXALZTDNBIL-UHFFFAOYSA-N
XLogP-0.81
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.07
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-oxobutyl dihydrogen phosphate
CID 57029304
acetyl 2-ethoxyacetate
CID 57009984
2-phosphonooxyacetate
CID 20849060
[2-[2-[2-[2-(2-acetyloxy-2-oxoethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] propanoate
CID 174477288
(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743807
1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
methyl 4-oxo-5-phosphonooxypentanoate
CID 132838497
ethyl 3-oxo-4-phosphonooxybutanoate
CID 132515992
[2-(diethylamino)-2-oxoethyl] dihydrogen phosphate
CID 21278716
sodium;diacetyl butanedioate;hydride
CID 173377512

Frequently Asked Questions

What is the IUPAC name of acetyl 2-phosphonooxyacetate?
The IUPAC name of acetyl 2-phosphonooxyacetate (CID 57099286) is acetyl 2-phosphonooxyacetate.
What is the SMILES notation for acetyl 2-phosphonooxyacetate?
The canonical SMILES for acetyl 2-phosphonooxyacetate is CC(=O)OC(=O)COP(=O)(O)O.
What is the InChIKey of acetyl 2-phosphonooxyacetate?
The InChIKey is XAHSXALZTDNBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O7P/c1-3(5)11-4(6)2-10-12(7,8)9/h2H2,1H3,(H2,7,8,9).
What are the key properties of acetyl 2-phosphonooxyacetate?
acetyl 2-phosphonooxyacetate has a molecular weight of 198.07 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-phosphonooxyacetate is sourced from PubChem (CID 57099286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).