diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate

C15H22O9 — CID 132821002

IUPACdiethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate
SMILESC=CCO[C@@H](C(=O)OCC)[C@@H](OC(=O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O9/c1-5-9-23-10(12(16)20-6-2)11(13(17)21-7-3)24-15(19)14(18)22-8-4/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m1/s1
InChIKeyZUOGZARADOMDEX-GHMZBOCLSA-N
MW346.33 g/mol
LogP0.16
Rot. Bonds10

About diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate

diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate (PubChem CID 132821002) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate
PubChem CID132821002
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Namediethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate
SMILESC=CCO[C@@H](C(=O)OCC)[C@@H](OC(=O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O9/c1-5-9-23-10(12(16)20-6-2)11(13(17)21-7-3)24-15(19)14(18)22-8-4/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m1/s1
InChIKeyZUOGZARADOMDEX-GHMZBOCLSA-N
XLogP0.16
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate?
The IUPAC name of diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate (CID 132821002) is diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate.
What is the SMILES notation for diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate?
The canonical SMILES for diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate is C=CCO[C@@H](C(=O)OCC)[C@@H](OC(=O)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate?
The InChIKey is ZUOGZARADOMDEX-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H22O9/c1-5-9-23-10(12(16)20-6-2)11(13(17)21-7-3)24-15(19)14(18)22-8-4/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m1/s1.
What are the key properties of diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate?
diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate has a molecular weight of 346.33 g/mol, XLogP of 0.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2-(2-ethoxy-2-oxoacetyl)oxy-3-prop-2-enoxybutanedioate is sourced from PubChem (CID 132821002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).