1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid

C10H18O4S — CID 74039871

IUPAC1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid
SMILESCC(C)=CCCC(C)=CC(O)S(=O)(=O)O
InChIInChI=1S/C10H18O4S/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14/h5,7,10-11H,4,6H2,1-3H3,(H,12,13,14)
InChIKeyCQPKMASCNMFGFW-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.89
Rot. Bonds5

About 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid

1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid (PubChem CID 74039871) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid
PubChem CID74039871
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid
SMILESCC(C)=CCCC(C)=CC(O)S(=O)(=O)O
InChIInChI=1S/C10H18O4S/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14/h5,7,10-11H,4,6H2,1-3H3,(H,12,13,14)
InChIKeyCQPKMASCNMFGFW-UHFFFAOYSA-N
XLogP1.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid 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 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid?
The IUPAC name of 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid (CID 74039871) is 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid.
What is the SMILES notation for 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid?
The canonical SMILES for 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid is CC(C)=CCCC(C)=CC(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid?
The InChIKey is CQPKMASCNMFGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14/h5,7,10-11H,4,6H2,1-3H3,(H,12,13,14).
What are the key properties of 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid?
1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid has a molecular weight of 234.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid is sourced from PubChem (CID 74039871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).