sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate

C11H11NaO4 — CID 110193908

IUPACsodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(O)c(C(=O)CCC(=O)[O-])c1.[Na+]
InChIInChI=1S/C11H12O4.Na/c1-7-2-3-9(12)8(6-7)10(13)4-5-11(14)15;/h2-3,6,12H,4-5H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyJXQVZBZBBQMYCD-UHFFFAOYSA-M
MW230.19 g/mol
LogP-2.58
Rot. Bonds4

About sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate

sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate (PubChem CID 110193908) has the molecular formula C11H11NaO4 and a molecular weight of 230.19 g/mol. Its IUPAC name is sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate
PubChem CID110193908
Molecular FormulaC11H11NaO4
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Namesodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(O)c(C(=O)CCC(=O)[O-])c1.[Na+]
InChIInChI=1S/C11H12O4.Na/c1-7-2-3-9(12)8(6-7)10(13)4-5-11(14)15;/h2-3,6,12H,4-5H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyJXQVZBZBBQMYCD-UHFFFAOYSA-M
XLogP-2.58
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate?
The IUPAC name of sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate (CID 110193908) is sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate?
The canonical SMILES for sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate is Cc1ccc(O)c(C(=O)CCC(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate?
The InChIKey is JXQVZBZBBQMYCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O4.Na/c1-7-2-3-9(12)8(6-7)10(13)4-5-11(14)15;/h2-3,6,12H,4-5H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate?
sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate has a molecular weight of 230.19 g/mol, XLogP of -2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 110193908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).