sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one

C22H34NaO12+ — CID 158711278

IUPACsodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one
SMILESCCOC(=O)C(=O)C1CCCOC1=O.CC[O-].O=C1CCCCO1.[CH2+]COC(=O)C(=O)OCC.[Na+]
InChIInChI=1S/C9H12O5.C6H9O4.C5H8O2.C2H5O.Na/c1-2-13-9(12)7(10)6-4-3-5-14-8(6)11;1-3-9-5(7)6(8)10-4-2;6-5-3-1-2-4-7-5;1-2-3;/h6H,2-5H2,1H3;1,3-4H2,2H3;1-4H2;2H2,1H3;/q;+1;;-1;+1
InChIKeyIITFNFYQLDOUQB-UHFFFAOYSA-N
MW513.49 g/mol
LogP-2.92
Rot. Bonds5

About sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one

sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one (PubChem CID 158711278) has the molecular formula C22H34NaO12+ and a molecular weight of 513.49 g/mol. Its IUPAC name is sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one.

Molecular Properties

Compound Namesodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one
PubChem CID158711278
Molecular FormulaC22H34NaO12+
Molecular Weight513.49 g/mol
Exact Mass513.19
IUPAC Namesodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one
SMILESCCOC(=O)C(=O)C1CCCOC1=O.CC[O-].O=C1CCCCO1.[CH2+]COC(=O)C(=O)OCC.[Na+]
InChIInChI=1S/C9H12O5.C6H9O4.C5H8O2.C2H5O.Na/c1-2-13-9(12)7(10)6-4-3-5-14-8(6)11;1-3-9-5(7)6(8)10-4-2;6-5-3-1-2-4-7-5;1-2-3;/h6H,2-5H2,1H3;1,3-4H2,2H3;1-4H2;2H2,1H3;/q;+1;;-1;+1
InChIKeyIITFNFYQLDOUQB-UHFFFAOYSA-N
XLogP-2.92
TPSA171.63 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 5-2.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one?
The IUPAC name of sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one (CID 158711278) is sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one.
What is the SMILES notation for sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one?
The canonical SMILES for sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one is CCOC(=O)C(=O)C1CCCOC1=O.CC[O-].O=C1CCCCO1.[CH2+]COC(=O)C(=O)OCC.[Na+].
What is the InChIKey of sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one?
The InChIKey is IITFNFYQLDOUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5.C6H9O4.C5H8O2.C2H5O.Na/c1-2-13-9(12)7(10)6-4-3-5-14-8(6)11;1-3-9-5(7)6(8)10-4-2;6-5-3-1-2-4-7-5;1-2-3;/h6H,2-5H2,1H3;1,3-4H2,2H3;1-4H2;2H2,1H3;/q;+1;;-1;+1.
What are the key properties of sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one?
sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one has a molecular weight of 513.49 g/mol, XLogP of -2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethanolate;1-O-ethyl 2-O-ethyl oxalate;ethyl 2-oxo-2-(2-oxooxan-3-yl)acetate;oxan-2-one is sourced from PubChem (CID 158711278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).