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

C10H18O4S — CID 24797626

IUPAC(2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid
SMILESCC(C)=CCC/C(C)=C\C(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)/b9-7-
InChIKeyCQPKMASCNMFGFW-CLFYSBASSA-N
MW234.32 g/mol
LogP1.89
Rot. Bonds5

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

(2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid (PubChem CID 24797626) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid.

Molecular Properties

Compound Name(2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid
PubChem CID24797626
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name(2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid
SMILESCC(C)=CCC/C(C)=C\C(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)/b9-7-
InChIKeyCQPKMASCNMFGFW-CLFYSBASSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid?
The IUPAC name of (2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid (CID 24797626) is (2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid.
What is the SMILES notation for (2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid?
The canonical SMILES for (2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid is CC(C)=CCC/C(C)=C\C(O)S(=O)(=O)O.
What is the InChIKey of (2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid?
The InChIKey is CQPKMASCNMFGFW-CLFYSBASSA-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)/b9-7-.
What are the key properties of (2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid?
(2Z)-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 (2Z)-1-hydroxy-3,7-dimethylocta-2,6-diene-1-sulfonic acid is sourced from PubChem (CID 24797626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).