2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate

C5H9O8P — CID 123508037

IUPAC2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate
SMILESO=CCOC(=O)C(O)COP(=O)(O)O
InChIInChI=1S/C5H9O8P/c6-1-2-12-5(8)4(7)3-13-14(9,10)11/h1,4,7H,2-3H2,(H2,9,10,11)
InChIKeyMDAZPCSJUVTUOP-UHFFFAOYSA-N
MW228.09 g/mol
LogP-1.80
Rot. Bonds6

About 2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate

2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate (PubChem CID 123508037) has the molecular formula C5H9O8P and a molecular weight of 228.09 g/mol. Its IUPAC name is 2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate.

Molecular Properties

Compound Name2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate
PubChem CID123508037
Molecular FormulaC5H9O8P
Molecular Weight228.09 g/mol
Exact Mass228.00
IUPAC Name2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate
SMILESO=CCOC(=O)C(O)COP(=O)(O)O
InChIInChI=1S/C5H9O8P/c6-1-2-12-5(8)4(7)3-13-14(9,10)11/h1,4,7H,2-3H2,(H2,9,10,11)
InChIKeyMDAZPCSJUVTUOP-UHFFFAOYSA-N
XLogP-1.80
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

arsanyl 2-hydroxy-3-phosphonooxypropanoate
CID 173000316
3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
CID 113
azane;(2-hydroxy-3-oxopropyl) dihydrogen phosphate
CID 174943725
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836
[(3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 45109785
(2,3-dihydroxy-4-oxobutyl) dihydrogen phosphate;phosphoric acid
CID 175031985
[(2R)-2-hydroxy-3-phosphonooxypropyl] formate
CID 25163997
(2-amino-4-hydroxy-5-oxohept-6-enyl) dihydrogen phosphate
CID 174471720
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
2-amino-3-hydroxy-4-phosphonooxybutanoate
CID 1006
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate?
The IUPAC name of 2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate (CID 123508037) is 2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate.
What is the SMILES notation for 2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate?
The canonical SMILES for 2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate is O=CCOC(=O)C(O)COP(=O)(O)O.
What is the InChIKey of 2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate?
The InChIKey is MDAZPCSJUVTUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O8P/c6-1-2-12-5(8)4(7)3-13-14(9,10)11/h1,4,7H,2-3H2,(H2,9,10,11).
What are the key properties of 2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate?
2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate has a molecular weight of 228.09 g/mol, XLogP of -1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate is sourced from PubChem (CID 123508037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).