1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid

C13H22O6S — CID 154630188

IUPAC1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid
SMILESCCC(=O)OCC=C(C)CCC=C(C)C(O)S(=O)(=O)O
InChIInChI=1S/C13H22O6S/c1-4-12(14)19-9-8-10(2)6-5-7-11(3)13(15)20(16,17)18/h7-8,13,15H,4-6,9H2,1-3H3,(H,16,17,18)
InChIKeyKXUVLQDULCRGBH-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.82
Rot. Bonds8

About 1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid

1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid (PubChem CID 154630188) has the molecular formula C13H22O6S and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid
PubChem CID154630188
Molecular FormulaC13H22O6S
Molecular Weight306.38 g/mol
Exact Mass306.11
IUPAC Name1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid
SMILESCCC(=O)OCC=C(C)CCC=C(C)C(O)S(=O)(=O)O
InChIInChI=1S/C13H22O6S/c1-4-12(14)19-9-8-10(2)6-5-7-11(3)13(15)20(16,17)18/h7-8,13,15H,4-6,9H2,1-3H3,(H,16,17,18)
InChIKeyKXUVLQDULCRGBH-UHFFFAOYSA-N
XLogP1.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate
CID 146216389
(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid
CID 89308595
sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate
CID 154630195
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate
CID 87130548
[(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate
CID 10634187
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
CID 139354590
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid?
The IUPAC name of 1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid (CID 154630188) is 1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid.
What is the SMILES notation for 1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid?
The canonical SMILES for 1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid is CCC(=O)OCC=C(C)CCC=C(C)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid?
The InChIKey is KXUVLQDULCRGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6S/c1-4-12(14)19-9-8-10(2)6-5-7-11(3)13(15)20(16,17)18/h7-8,13,15H,4-6,9H2,1-3H3,(H,16,17,18).
What are the key properties of 1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid?
1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid has a molecular weight of 306.38 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid is sourced from PubChem (CID 154630188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).