1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt

C7H12KO2 — CID 86612676

IUPAC—
SMILESCC(C)(C)C(=O)C=CO.[K]
InChIInChI=1S/C7H12O2.K/c1-7(2,3)6(9)4-5-8;/h4-5,8H,1-3H3;
InChIKeyCJDZCDCDVDRFED-UHFFFAOYSA-N
MW167.27 g/mol
LogP1.29
Rot. Bonds1

About 1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt

1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt (PubChem CID 86612676) has the molecular formula C7H12KO2 and a molecular weight of 167.27 g/mol.

Molecular Properties

Compound Name1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt
PubChem CID86612676
Molecular FormulaC7H12KO2
Molecular Weight167.27 g/mol
Exact Mass167.05
IUPAC Name—
SMILESCC(C)(C)C(=O)C=CO.[K]
InChIInChI=1S/C7H12O2.K/c1-7(2,3)6(9)4-5-8;/h4-5,8H,1-3H3;
InChIKeyCJDZCDCDVDRFED-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt?
The IUPAC name of 1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt (CID 86612676) is not available.
What is the SMILES notation for 1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt?
The canonical SMILES for 1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt is CC(C)(C)C(=O)C=CO.[K].
What is the InChIKey of 1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt?
The InChIKey is CJDZCDCDVDRFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.K/c1-7(2,3)6(9)4-5-8;/h4-5,8H,1-3H3;.
What are the key properties of 1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt?
1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt has a molecular weight of 167.27 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt is sourced from PubChem (CID 86612676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).