sodium 2-ethoxyoxetane-2-carboxylate

C6H9NaO4 — CID 175939714

IUPACsodium 2-ethoxyoxetane-2-carboxylate
SMILESCCOC1(C(=O)[O-])CCO1.[Na+]
InChIInChI=1S/C6H10O4.Na/c1-2-9-6(5(7)8)3-4-10-6;/h2-4H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyAAKAHGRNFYOZTR-UHFFFAOYSA-M
MW168.12 g/mol
LogP-4.11
Rot. Bonds3

About sodium 2-ethoxyoxetane-2-carboxylate

sodium 2-ethoxyoxetane-2-carboxylate (PubChem CID 175939714) has the molecular formula C6H9NaO4 and a molecular weight of 168.12 g/mol. Its IUPAC name is sodium 2-ethoxyoxetane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-ethoxyoxetane-2-carboxylate
PubChem CID175939714
Molecular FormulaC6H9NaO4
Molecular Weight168.12 g/mol
Exact Mass168.04
IUPAC Namesodium 2-ethoxyoxetane-2-carboxylate
SMILESCCOC1(C(=O)[O-])CCO1.[Na+]
InChIInChI=1S/C6H10O4.Na/c1-2-9-6(5(7)8)3-4-10-6;/h2-4H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyAAKAHGRNFYOZTR-UHFFFAOYSA-M
XLogP-4.11
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 5-4.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-ethoxyoxetane-2-carboxylate?
The IUPAC name of sodium 2-ethoxyoxetane-2-carboxylate (CID 175939714) is sodium 2-ethoxyoxetane-2-carboxylate.
What is the SMILES notation for sodium 2-ethoxyoxetane-2-carboxylate?
The canonical SMILES for sodium 2-ethoxyoxetane-2-carboxylate is CCOC1(C(=O)[O-])CCO1.[Na+].
What is the InChIKey of sodium 2-ethoxyoxetane-2-carboxylate?
The InChIKey is AAKAHGRNFYOZTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4.Na/c1-2-9-6(5(7)8)3-4-10-6;/h2-4H2,1H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2-ethoxyoxetane-2-carboxylate?
sodium 2-ethoxyoxetane-2-carboxylate has a molecular weight of 168.12 g/mol, XLogP of -4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethoxyoxetane-2-carboxylate is sourced from PubChem (CID 175939714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).