5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate

C24H36O3S — CID 57270588

IUPAC5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCCOS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C24H36O3S/c1-20(2)11-8-13-22(4)15-9-14-21(3)12-6-7-18-27-28(25,26)24-17-10-16-23(5)19-24/h10-12,15-17,19H,6-9,13-14,18H2,1-5H3
InChIKeyDHGQYYDVKHYXOX-UHFFFAOYSA-N
MW404.62 g/mol
LogP6.90
Rot. Bonds12

About 5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate

5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate (PubChem CID 57270588) has the molecular formula C24H36O3S and a molecular weight of 404.62 g/mol. Its IUPAC name is 5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate.

Molecular Properties

Compound Name5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate
PubChem CID57270588
Molecular FormulaC24H36O3S
Molecular Weight404.62 g/mol
Exact Mass404.24
IUPAC Name5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCCOS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C24H36O3S/c1-20(2)11-8-13-22(4)15-9-14-21(3)12-6-7-18-27-28(25,26)24-17-10-16-23(5)19-24/h10-12,15-17,19H,6-9,13-14,18H2,1-5H3
InChIKeyDHGQYYDVKHYXOX-UHFFFAOYSA-N
XLogP6.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate?
The IUPAC name of 5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate (CID 57270588) is 5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate.
What is the SMILES notation for 5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate?
The canonical SMILES for 5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate is CC(C)=CCCC(C)=CCCC(C)=CCCCOS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate?
The InChIKey is DHGQYYDVKHYXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3S/c1-20(2)11-8-13-22(4)15-9-14-21(3)12-6-7-18-27-28(25,26)24-17-10-16-23(5)19-24/h10-12,15-17,19H,6-9,13-14,18H2,1-5H3.
What are the key properties of 5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate?
5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate has a molecular weight of 404.62 g/mol, XLogP of 6.90, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate is sourced from PubChem (CID 57270588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).