ethyl 3-oxo-4-phosphonooxybutanoate

C6H11O7P — CID 132515992

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

About ethyl 3-oxo-4-phosphonooxybutanoate

ethyl 3-oxo-4-phosphonooxybutanoate (PubChem CID 132515992) has the molecular formula C6H11O7P and a molecular weight of 226.12 g/mol. Its IUPAC name is ethyl 3-oxo-4-phosphonooxybutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-phosphonooxybutanoate
PubChem CID132515992
Molecular FormulaC6H11O7P
Molecular Weight226.12 g/mol
Exact Mass226.02
IUPAC Nameethyl 3-oxo-4-phosphonooxybutanoate
SMILESCCOC(=O)CC(=O)COP(=O)(O)O
InChIInChI=1S/C6H11O7P/c1-2-12-6(8)3-5(7)4-13-14(9,10)11/h2-4H2,1H3,(H2,9,10,11)
InChIKeyDDOYDQHUBTUGSP-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-oxobutyl dihydrogen phosphate
CID 57029304
ethyl 4-(2-methoxy-2-oxoethoxy)-3-oxobutanoate
CID 13457217
methyl 4-oxo-5-phosphonooxypentanoate
CID 132838497
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl 3,16-dioxooctadecanedioate
CID 23533061
ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate
CID 140992151
ethyl 2-(2-phosphonooxyethylsulfanyl)acetate
CID 88896715
ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
CID 172837114
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
hydrogen peroxide;(3-hydroxy-2-oxopropyl) dihydrogen phosphate
CID 174800501

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-phosphonooxybutanoate?
The IUPAC name of ethyl 3-oxo-4-phosphonooxybutanoate (CID 132515992) is ethyl 3-oxo-4-phosphonooxybutanoate.
What is the SMILES notation for ethyl 3-oxo-4-phosphonooxybutanoate?
The canonical SMILES for ethyl 3-oxo-4-phosphonooxybutanoate is CCOC(=O)CC(=O)COP(=O)(O)O.
What is the InChIKey of ethyl 3-oxo-4-phosphonooxybutanoate?
The InChIKey is DDOYDQHUBTUGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O7P/c1-2-12-6(8)3-5(7)4-13-14(9,10)11/h2-4H2,1H3,(H2,9,10,11).
What are the key properties of ethyl 3-oxo-4-phosphonooxybutanoate?
ethyl 3-oxo-4-phosphonooxybutanoate 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 ethyl 3-oxo-4-phosphonooxybutanoate is sourced from PubChem (CID 132515992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).