potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate

C11H9KO5 — CID 132570123

IUPACpotassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate
SMILESCC(=O)c1cc(C)c(C(=O)O)c([O-])c1C=O.[K+]
InChIInChI=1S/C11H10O5.K/c1-5-3-7(6(2)13)8(4-12)10(14)9(5)11(15)16;/h3-4,14H,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyPSWFQDGDYPHTPE-UHFFFAOYSA-M
MW260.29 g/mol
LogP-2.21
Rot. Bonds3

About potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate

potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate (PubChem CID 132570123) has the molecular formula C11H9KO5 and a molecular weight of 260.29 g/mol. Its IUPAC name is potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate.

Molecular Properties

Compound Namepotassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate
PubChem CID132570123
Molecular FormulaC11H9KO5
Molecular Weight260.29 g/mol
Exact Mass260.01
IUPAC Namepotassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate
SMILESCC(=O)c1cc(C)c(C(=O)O)c([O-])c1C=O.[K+]
InChIInChI=1S/C11H10O5.K/c1-5-3-7(6(2)13)8(4-12)10(14)9(5)11(15)16;/h3-4,14H,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyPSWFQDGDYPHTPE-UHFFFAOYSA-M
XLogP-2.21
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate?
The IUPAC name of potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate (CID 132570123) is potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate.
What is the SMILES notation for potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate?
The canonical SMILES for potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate is CC(=O)c1cc(C)c(C(=O)O)c([O-])c1C=O.[K+].
What is the InChIKey of potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate?
The InChIKey is PSWFQDGDYPHTPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O5.K/c1-5-3-7(6(2)13)8(4-12)10(14)9(5)11(15)16;/h3-4,14H,1-2H3,(H,15,16);/q;+1/p-1.
What are the key properties of potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate?
potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate has a molecular weight of 260.29 g/mol, XLogP of -2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate is sourced from PubChem (CID 132570123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).