(5-methyl-4-oxohex-5-enyl) hydrogen sulfate

C7H12O5S — CID 126741342

IUPAC(5-methyl-4-oxohex-5-enyl) hydrogen sulfate
SMILESC=C(C)C(=O)CCCOS(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-6(2)7(8)4-3-5-12-13(9,10)11/h1,3-5H2,2H3,(H,9,10,11)
InChIKeyPUSJSYYUAAZDPG-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.73
Rot. Bonds6

About (5-methyl-4-oxohex-5-enyl) hydrogen sulfate

(5-methyl-4-oxohex-5-enyl) hydrogen sulfate (PubChem CID 126741342) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is (5-methyl-4-oxohex-5-enyl) hydrogen sulfate.

Molecular Properties

Compound Name(5-methyl-4-oxohex-5-enyl) hydrogen sulfate
PubChem CID126741342
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name(5-methyl-4-oxohex-5-enyl) hydrogen sulfate
SMILESC=C(C)C(=O)CCCOS(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-6(2)7(8)4-3-5-12-13(9,10)11/h1,3-5H2,2H3,(H,9,10,11)
InChIKeyPUSJSYYUAAZDPG-UHFFFAOYSA-N
XLogP0.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (5-methyl-4-oxohex-5-enyl) hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-oxohex-5-enyl) hydrogen sulfate?
The IUPAC name of (5-methyl-4-oxohex-5-enyl) hydrogen sulfate (CID 126741342) is (5-methyl-4-oxohex-5-enyl) hydrogen sulfate.
What is the SMILES notation for (5-methyl-4-oxohex-5-enyl) hydrogen sulfate?
The canonical SMILES for (5-methyl-4-oxohex-5-enyl) hydrogen sulfate is C=C(C)C(=O)CCCOS(=O)(=O)O.
What is the InChIKey of (5-methyl-4-oxohex-5-enyl) hydrogen sulfate?
The InChIKey is PUSJSYYUAAZDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-6(2)7(8)4-3-5-12-13(9,10)11/h1,3-5H2,2H3,(H,9,10,11).
What are the key properties of (5-methyl-4-oxohex-5-enyl) hydrogen sulfate?
(5-methyl-4-oxohex-5-enyl) hydrogen sulfate has a molecular weight of 208.23 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxohex-5-enyl) hydrogen sulfate is sourced from PubChem (CID 126741342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).