diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate

C14H22O6 — CID 135077666

IUPACdiethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate
SMILESCCOC(=O)C(CC=O)(C[C@@H]1CCCO1)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-3-18-12(16)14(7-8-15,13(17)19-4-2)10-11-6-5-9-20-11/h8,11H,3-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyQHZXCXKZPFKGRB-NSHDSACASA-N
MW286.32 g/mol
LogP1.26
Rot. Bonds8

About diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate

diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate (PubChem CID 135077666) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate
PubChem CID135077666
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namediethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate
SMILESCCOC(=O)C(CC=O)(C[C@@H]1CCCO1)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-3-18-12(16)14(7-8-15,13(17)19-4-2)10-11-6-5-9-20-11/h8,11H,3-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyQHZXCXKZPFKGRB-NSHDSACASA-N
XLogP1.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate (CID 135077666) is diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate is CCOC(=O)C(CC=O)(C[C@@H]1CCCO1)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate?
The InChIKey is QHZXCXKZPFKGRB-NSHDSACASA-N. The full InChI is InChI=1S/C14H22O6/c1-3-18-12(16)14(7-8-15,13(17)19-4-2)10-11-6-5-9-20-11/h8,11H,3-7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate?
diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-oxoethyl)-2-[[(2S)-oxolan-2-yl]methyl]propanedioate is sourced from PubChem (CID 135077666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).