sodium spiro[4.6]undecane-3-carboxylate

C12H19NaO2 — CID 23695960

IUPACsodium spiro[4.6]undecane-3-carboxylate
SMILESO=C([O-])C1CCC2(CCCCCC2)C1.[Na+]
InChIInChI=1S/C12H20O2.Na/c13-11(14)10-5-8-12(9-10)6-3-1-2-4-7-12;/h10H,1-9H2,(H,13,14);/q;+1/p-1
InChIKeyNNJQJGWEJRNEIX-UHFFFAOYSA-M
MW218.27 g/mol
LogP-1.12
Rot. Bonds1

About sodium spiro[4.6]undecane-3-carboxylate

sodium spiro[4.6]undecane-3-carboxylate (PubChem CID 23695960) has the molecular formula C12H19NaO2 and a molecular weight of 218.27 g/mol. Its IUPAC name is sodium spiro[4.6]undecane-3-carboxylate.

Molecular Properties

Compound Namesodium spiro[4.6]undecane-3-carboxylate
PubChem CID23695960
Molecular FormulaC12H19NaO2
Molecular Weight218.27 g/mol
Exact Mass218.13
IUPAC Namesodium spiro[4.6]undecane-3-carboxylate
SMILESO=C([O-])C1CCC2(CCCCCC2)C1.[Na+]
InChIInChI=1S/C12H20O2.Na/c13-11(14)10-5-8-12(9-10)6-3-1-2-4-7-12;/h10H,1-9H2,(H,13,14);/q;+1/p-1
InChIKeyNNJQJGWEJRNEIX-UHFFFAOYSA-M
XLogP-1.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium spiro[4.6]undecane-3-carboxylate?
The IUPAC name of sodium spiro[4.6]undecane-3-carboxylate (CID 23695960) is sodium spiro[4.6]undecane-3-carboxylate.
What is the SMILES notation for sodium spiro[4.6]undecane-3-carboxylate?
The canonical SMILES for sodium spiro[4.6]undecane-3-carboxylate is O=C([O-])C1CCC2(CCCCCC2)C1.[Na+].
What is the InChIKey of sodium spiro[4.6]undecane-3-carboxylate?
The InChIKey is NNJQJGWEJRNEIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O2.Na/c13-11(14)10-5-8-12(9-10)6-3-1-2-4-7-12;/h10H,1-9H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium spiro[4.6]undecane-3-carboxylate?
sodium spiro[4.6]undecane-3-carboxylate has a molecular weight of 218.27 g/mol, XLogP of -1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium spiro[4.6]undecane-3-carboxylate is sourced from PubChem (CID 23695960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).