ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate

C10H19O6P — CID 98182463

IUPACethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)P(=O)(OCC)OCC
InChIInChI=1S/C10H19O6P/c1-5-14-10(12)9(8(4)11)17(13,15-6-2)16-7-3/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyMKJASEJKPLYLRF-VIFPVBQESA-N
MW266.23 g/mol
LogP1.77
Rot. Bonds8

About ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate

ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate (PubChem CID 98182463) has the molecular formula C10H19O6P and a molecular weight of 266.23 g/mol. Its IUPAC name is ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
PubChem CID98182463
Molecular FormulaC10H19O6P
Molecular Weight266.23 g/mol
Exact Mass266.09
IUPAC Nameethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)P(=O)(OCC)OCC
InChIInChI=1S/C10H19O6P/c1-5-14-10(12)9(8(4)11)17(13,15-6-2)16-7-3/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyMKJASEJKPLYLRF-VIFPVBQESA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate
CID 102307111
ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate
CID 86612914
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
CID 10591620
ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
CID 10713093
ethyl 5-diethoxyphosphoryl-6-oxoheptanoate
CID 10852295
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate
CID 23249261
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate
CID 23238044

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate (CID 98182463) is ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate is CCOC(=O)[C@H](C(C)=O)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate?
The InChIKey is MKJASEJKPLYLRF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19O6P/c1-5-14-10(12)9(8(4)11)17(13,15-6-2)16-7-3/h9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate?
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate has a molecular weight of 266.23 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate is sourced from PubChem (CID 98182463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).