sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate

C13H19NaO6S — CID 154630195

IUPACsodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate
SMILESC=CC(=O)OCC=C(C)CCC=C(C)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H20O6S.Na/c1-4-12(14)19-9-8-10(2)6-5-7-11(3)13(15)20(16,17)18;/h4,7-8,13,15H,1,5-6,9H2,2-3H3,(H,16,17,18);/q;+1/p-1
InChIKeyWNSGOUKRARADNE-UHFFFAOYSA-M
MW326.35 g/mol
LogP-1.74
Rot. Bonds8

About sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate

sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate (PubChem CID 154630195) has the molecular formula C13H19NaO6S and a molecular weight of 326.35 g/mol. Its IUPAC name is sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate
PubChem CID154630195
Molecular FormulaC13H19NaO6S
Molecular Weight326.35 g/mol
Exact Mass326.08
IUPAC Namesodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate
SMILESC=CC(=O)OCC=C(C)CCC=C(C)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H20O6S.Na/c1-4-12(14)19-9-8-10(2)6-5-7-11(3)13(15)20(16,17)18;/h4,7-8,13,15H,1,5-6,9H2,2-3H3,(H,16,17,18);/q;+1/p-1
InChIKeyWNSGOUKRARADNE-UHFFFAOYSA-M
XLogP-1.74
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate
CID 140603450
1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid
CID 154630188
2,6-dimethylocta-2,6-dienyl prop-2-enoate
CID 54293274
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
CID 139683375
[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate
CID 139889116
[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 163062353
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate
CID 174815653
[(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
4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid
CID 72763582
[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate (CID 154630195) is sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate is C=CC(=O)OCC=C(C)CCC=C(C)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate?
The InChIKey is WNSGOUKRARADNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O6S.Na/c1-4-12(14)19-9-8-10(2)6-5-7-11(3)13(15)20(16,17)18;/h4,7-8,13,15H,1,5-6,9H2,2-3H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate?
sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate has a molecular weight of 326.35 g/mol, XLogP of -1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-2,6-dimethyl-8-prop-2-enoyloxyocta-2,6-diene-1-sulfonate is sourced from PubChem (CID 154630195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).