(6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid

C10H18O4S — CID 151449902

IUPAC(6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid
SMILESCC(=CCC/C(C)=C/CO)CS(=O)(=O)O
InChIInChI=1S/C10H18O4S/c1-9(6-7-11)4-3-5-10(2)8-15(12,13)14/h5-6,11H,3-4,7-8H2,1-2H3,(H,12,13,14)/b9-6+,10-5?
InChIKeyPGGWMYZQUFYIHM-YUSBAAHMSA-N
MW234.32 g/mol
LogP1.54
Rot. Bonds6

About (6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid

(6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid (PubChem CID 151449902) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is (6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid.

Molecular Properties

Compound Name(6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid
PubChem CID151449902
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name(6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid
SMILESCC(=CCC/C(C)=C/CO)CS(=O)(=O)O
InChIInChI=1S/C10H18O4S/c1-9(6-7-11)4-3-5-10(2)8-15(12,13)14/h5-6,11H,3-4,7-8H2,1-2H3,(H,12,13,14)/b9-6+,10-5?
InChIKeyPGGWMYZQUFYIHM-YUSBAAHMSA-N
XLogP1.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.54
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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Related Compounds

(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
9-hydroxy-3,7-dimethylnona-3,7-dienoic acid
CID 54505470
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one
CID 87428848
acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol
CID 71360649
(2E,6E,10E,14E)-16-methoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
CID 101334323
(2E)-3,7-dimethyldodeca-2,6-dien-1-ol
CID 141351623
(6E,10Z)-12-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-3-one
CID 86742985
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
7-ethyl-3-methylnona-2,6-dien-1-ol
CID 54398542
(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one
CID 21242335

Frequently Asked Questions

What is the IUPAC name of (6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid?
The IUPAC name of (6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid (CID 151449902) is (6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid.
What is the SMILES notation for (6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid?
The canonical SMILES for (6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid is CC(=CCC/C(C)=C/CO)CS(=O)(=O)O.
What is the InChIKey of (6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid?
The InChIKey is PGGWMYZQUFYIHM-YUSBAAHMSA-N. The full InChI is InChI=1S/C10H18O4S/c1-9(6-7-11)4-3-5-10(2)8-15(12,13)14/h5-6,11H,3-4,7-8H2,1-2H3,(H,12,13,14)/b9-6+,10-5?.
What are the key properties of (6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid?
(6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid has a molecular weight of 234.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid is sourced from PubChem (CID 151449902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).