sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate

C10H17NaO4 — CID 23674805

IUPACsodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate
SMILESCCOC(=O)[C-](C)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C10H17O4.Na/c1-6-13-8(11)7(2)9(12)14-10(3,4)5;/h6H2,1-5H3;/q-1;+1
InChIKeyCBOZGQJYAXTBGD-UHFFFAOYSA-N
MW224.23 g/mol
LogP-1.51
Rot. Bonds3

About sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate

sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate (PubChem CID 23674805) has the molecular formula C10H17NaO4 and a molecular weight of 224.23 g/mol. Its IUPAC name is sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate.

Molecular Properties

Compound Namesodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate
PubChem CID23674805
Molecular FormulaC10H17NaO4
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Namesodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate
SMILESCCOC(=O)[C-](C)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C10H17O4.Na/c1-6-13-8(11)7(2)9(12)14-10(3,4)5;/h6H2,1-5H3;/q-1;+1
InChIKeyCBOZGQJYAXTBGD-UHFFFAOYSA-N
XLogP-1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium ethyl 2-methylpropanoate
CID 21400557
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498
ethyl 2,2-difluoroacetate;tungsten(2+)
CID 21037782
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 170992960
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate
CID 175879330
ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 102101774
1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 59379790
ethyl 2-dimethylsilyl-2-fluoropropanoate
CID 154177182
sodium diethyl 2-acetamidopropanedioate
CID 11010044

Frequently Asked Questions

What is the IUPAC name of sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate?
The IUPAC name of sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate (CID 23674805) is sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate.
What is the SMILES notation for sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate?
The canonical SMILES for sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate is CCOC(=O)[C-](C)C(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate?
The InChIKey is CBOZGQJYAXTBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O4.Na/c1-6-13-8(11)7(2)9(12)14-10(3,4)5;/h6H2,1-5H3;/q-1;+1.
What are the key properties of sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate?
sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate has a molecular weight of 224.23 g/mol, XLogP of -1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate is sourced from PubChem (CID 23674805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).