sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate

C11H15NaO4 — CID 23667537

IUPACsodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate
SMILESCC1C(=O)OC2(CCCCC2)C1C(=O)[O-].[Na+]
InChIInChI=1S/C11H16O4.Na/c1-7-8(9(12)13)11(15-10(7)14)5-3-2-4-6-11;/h7-8H,2-6H2,1H3,(H,12,13);/q;+1/p-1
InChIKeySKQDDIGAKZJHJB-UHFFFAOYSA-M
MW234.23 g/mol
LogP-2.75
Rot. Bonds1

About sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate

sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate (PubChem CID 23667537) has the molecular formula C11H15NaO4 and a molecular weight of 234.23 g/mol. Its IUPAC name is sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namesodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate
PubChem CID23667537
Molecular FormulaC11H15NaO4
Molecular Weight234.23 g/mol
Exact Mass234.09
IUPAC Namesodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate
SMILESCC1C(=O)OC2(CCCCC2)C1C(=O)[O-].[Na+]
InChIInChI=1S/C11H16O4.Na/c1-7-8(9(12)13)11(15-10(7)14)5-3-2-4-6-11;/h7-8H,2-6H2,1H3,(H,12,13);/q;+1/p-1
InChIKeySKQDDIGAKZJHJB-UHFFFAOYSA-M
XLogP-2.75
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate?
The IUPAC name of sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate (CID 23667537) is sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate is CC1C(=O)OC2(CCCCC2)C1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate?
The InChIKey is SKQDDIGAKZJHJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O4.Na/c1-7-8(9(12)13)11(15-10(7)14)5-3-2-4-6-11;/h7-8H,2-6H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate?
sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate has a molecular weight of 234.23 g/mol, XLogP of -2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 23667537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).