methyl 4-oxo-5-phosphonooxypentanoate

C6H11O7P — CID 132838497

IUPACmethyl 4-oxo-5-phosphonooxypentanoate
SMILESCOC(=O)CCC(=O)COP(=O)(O)O
InChIInChI=1S/C6H11O7P/c1-12-6(8)3-2-5(7)4-13-14(9,10)11/h2-4H2,1H3,(H2,9,10,11)
InChIKeyBUTBGOUCFOMDPK-UHFFFAOYSA-N
MW226.12 g/mol
LogP-0.38
Rot. Bonds6

About methyl 4-oxo-5-phosphonooxypentanoate

methyl 4-oxo-5-phosphonooxypentanoate (PubChem CID 132838497) has the molecular formula C6H11O7P and a molecular weight of 226.12 g/mol. Its IUPAC name is methyl 4-oxo-5-phosphonooxypentanoate.

Molecular Properties

Compound Namemethyl 4-oxo-5-phosphonooxypentanoate
PubChem CID132838497
Molecular FormulaC6H11O7P
Molecular Weight226.12 g/mol
Exact Mass226.02
IUPAC Namemethyl 4-oxo-5-phosphonooxypentanoate
SMILESCOC(=O)CCC(=O)COP(=O)(O)O
InChIInChI=1S/C6H11O7P/c1-12-6(8)3-2-5(7)4-13-14(9,10)11/h2-4H2,1H3,(H2,9,10,11)
InChIKeyBUTBGOUCFOMDPK-UHFFFAOYSA-N
XLogP-0.38
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-5-phosphonooxypentanoate?
The IUPAC name of methyl 4-oxo-5-phosphonooxypentanoate (CID 132838497) is methyl 4-oxo-5-phosphonooxypentanoate.
What is the SMILES notation for methyl 4-oxo-5-phosphonooxypentanoate?
The canonical SMILES for methyl 4-oxo-5-phosphonooxypentanoate is COC(=O)CCC(=O)COP(=O)(O)O.
What is the InChIKey of methyl 4-oxo-5-phosphonooxypentanoate?
The InChIKey is BUTBGOUCFOMDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O7P/c1-12-6(8)3-2-5(7)4-13-14(9,10)11/h2-4H2,1H3,(H2,9,10,11).
What are the key properties of methyl 4-oxo-5-phosphonooxypentanoate?
methyl 4-oxo-5-phosphonooxypentanoate has a molecular weight of 226.12 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-5-phosphonooxypentanoate is sourced from PubChem (CID 132838497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).