sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate

C13H23NaO7S — CID 56843950

IUPACsodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate
SMILESCCCCC(CC)CC(C)(C(=O)O)C(C(=O)O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H24O7S.Na/c1-4-6-7-9(5-2)8-13(3,12(16)17)10(11(14)15)21(18,19)20;/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyQVOJYLSMZISCIH-UHFFFAOYSA-M
MW346.38 g/mol
LogP-1.31
Rot. Bonds10

About sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate

sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate (PubChem CID 56843950) has the molecular formula C13H23NaO7S and a molecular weight of 346.38 g/mol. Its IUPAC name is sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate.

Molecular Properties

Compound Namesodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate
PubChem CID56843950
Molecular FormulaC13H23NaO7S
Molecular Weight346.38 g/mol
Exact Mass346.11
IUPAC Namesodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate
SMILESCCCCC(CC)CC(C)(C(=O)O)C(C(=O)O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H24O7S.Na/c1-4-6-7-9(5-2)8-13(3,12(16)17)10(11(14)15)21(18,19)20;/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyQVOJYLSMZISCIH-UHFFFAOYSA-M
XLogP-1.31
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate?
The IUPAC name of sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate (CID 56843950) is sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate.
What is the SMILES notation for sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate?
The canonical SMILES for sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate is CCCCC(CC)CC(C)(C(=O)O)C(C(=O)O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate?
The InChIKey is QVOJYLSMZISCIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24O7S.Na/c1-4-6-7-9(5-2)8-13(3,12(16)17)10(11(14)15)21(18,19)20;/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate?
sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate has a molecular weight of 346.38 g/mol, XLogP of -1.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxy-5-ethyl-1-hydroxy-3-methyl-1-oxononane-2-sulfonate is sourced from PubChem (CID 56843950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).