sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate

C14H23NaO4S — CID 140603450

IUPACsodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate
SMILESCC(C)=CCC/C(C)=C/C/C=C(\C)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H24O4S.Na/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)19(16,17)18;/h7,9-10,14-15H,5-6,8H2,1-4H3,(H,16,17,18);/q;+1/p-1/b12-9+,13-10+;
InChIKeyPKTOUOSAZNILHV-OGFFKXAGSA-M
MW310.39 g/mol
LogP-0.12
Rot. Bonds7

About sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate

sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate (PubChem CID 140603450) has the molecular formula C14H23NaO4S and a molecular weight of 310.39 g/mol. Its IUPAC name is sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate.

Molecular Properties

Compound Namesodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate
PubChem CID140603450
Molecular FormulaC14H23NaO4S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Namesodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate
SMILESCC(C)=CCC/C(C)=C/C/C=C(\C)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H24O4S.Na/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)19(16,17)18;/h7,9-10,14-15H,5-6,8H2,1-4H3,(H,16,17,18);/q;+1/p-1/b12-9+,13-10+;
InChIKeyPKTOUOSAZNILHV-OGFFKXAGSA-M
XLogP-0.12
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol
CID 162966744
(2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene
CID 59008376
12-chloro-2,6,10-trimethyldodeca-2,6,9-triene
CID 176889443
2,6,10-trimethyl-12-nitrosododeca-2,6,9-triene
CID 54261017
3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 54376862
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782

Frequently Asked Questions

What is the IUPAC name of sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate?
The IUPAC name of sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate (CID 140603450) is sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate.
What is the SMILES notation for sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate?
The canonical SMILES for sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate is CC(C)=CCC/C(C)=C/C/C=C(\C)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate?
The InChIKey is PKTOUOSAZNILHV-OGFFKXAGSA-M. The full InChI is InChI=1S/C14H24O4S.Na/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)19(16,17)18;/h7,9-10,14-15H,5-6,8H2,1-4H3,(H,16,17,18);/q;+1/p-1/b12-9+,13-10+;.
What are the key properties of sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate?
sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate has a molecular weight of 310.39 g/mol, XLogP of -0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate is sourced from PubChem (CID 140603450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).