3-diethoxyphosphoryl-4-oxobutanoic acid

C8H15O6P — CID 175777470

IUPAC3-diethoxyphosphoryl-4-oxobutanoic acid
SMILESCCOP(=O)(OCC)C(C=O)CC(=O)O
InChIInChI=1S/C8H15O6P/c1-3-13-15(12,14-4-2)7(6-9)5-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyIAXFKFVFMBMTSK-UHFFFAOYSA-N
MW238.18 g/mol
LogP1.29
Rot. Bonds8

About 3-diethoxyphosphoryl-4-oxobutanoic acid

3-diethoxyphosphoryl-4-oxobutanoic acid (PubChem CID 175777470) has the molecular formula C8H15O6P and a molecular weight of 238.18 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-diethoxyphosphoryl-4-oxobutanoic acid
PubChem CID175777470
Molecular FormulaC8H15O6P
Molecular Weight238.18 g/mol
Exact Mass238.06
IUPAC Name3-diethoxyphosphoryl-4-oxobutanoic acid
SMILESCCOP(=O)(OCC)C(C=O)CC(=O)O
InChIInChI=1S/C8H15O6P/c1-3-13-15(12,14-4-2)7(6-9)5-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyIAXFKFVFMBMTSK-UHFFFAOYSA-N
XLogP1.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
4-diethoxyphosphoryl-5-hydroxypentanoic acid
CID 175815296
2-[2,2-bis(diethoxyphosphoryl)ethylamino]acetic acid
CID 134831128
N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide
CID 40537671
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909
acetic acid;triethyl phosphate
CID 161446956
2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
CID 23283927
(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one
CID 23421864
3-amino-N-[bis(diethoxyphosphoryl)methyl]propanamide
CID 58482691
N-(1-diethoxyphosphorylethyl)-2-methylpropanamide
CID 118391289
4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal
CID 135001316
methyl 3-diethoxyphosphorylbutanoate
CID 14418068

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-4-oxobutanoic acid?
The IUPAC name of 3-diethoxyphosphoryl-4-oxobutanoic acid (CID 175777470) is 3-diethoxyphosphoryl-4-oxobutanoic acid.
What is the SMILES notation for 3-diethoxyphosphoryl-4-oxobutanoic acid?
The canonical SMILES for 3-diethoxyphosphoryl-4-oxobutanoic acid is CCOP(=O)(OCC)C(C=O)CC(=O)O.
What is the InChIKey of 3-diethoxyphosphoryl-4-oxobutanoic acid?
The InChIKey is IAXFKFVFMBMTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O6P/c1-3-13-15(12,14-4-2)7(6-9)5-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-diethoxyphosphoryl-4-oxobutanoic acid?
3-diethoxyphosphoryl-4-oxobutanoic acid has a molecular weight of 238.18 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-4-oxobutanoic acid is sourced from PubChem (CID 175777470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).