5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid

C17H30O3S — CID 91022277

IUPAC5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(C)S(=O)(=O)O
InChIInChI=1S/C17H30O3S/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17(5)21(18,19)20/h8,10,12,17H,6-7,9,11,13H2,1-5H3,(H,18,19,20)
InChIKeyYWBMTQIQTGSQFM-UHFFFAOYSA-N
MW314.49 g/mol
LogP5.07
Rot. Bonds9

About 5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid

5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid (PubChem CID 91022277) has the molecular formula C17H30O3S and a molecular weight of 314.49 g/mol. Its IUPAC name is 5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid.

Molecular Properties

Compound Name5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid
PubChem CID91022277
Molecular FormulaC17H30O3S
Molecular Weight314.49 g/mol
Exact Mass314.19
IUPAC Name5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(C)S(=O)(=O)O
InChIInChI=1S/C17H30O3S/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17(5)21(18,19)20/h8,10,12,17H,6-7,9,11,13H2,1-5H3,(H,18,19,20)
InChIKeyYWBMTQIQTGSQFM-UHFFFAOYSA-N
XLogP5.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid?
The IUPAC name of 5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid (CID 91022277) is 5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid.
What is the SMILES notation for 5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid?
The canonical SMILES for 5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid is CC(C)=CCCC(C)=CCCC(C)=CCC(C)S(=O)(=O)O.
What is the InChIKey of 5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid?
The InChIKey is YWBMTQIQTGSQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3S/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17(5)21(18,19)20/h8,10,12,17H,6-7,9,11,13H2,1-5H3,(H,18,19,20).
What are the key properties of 5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid?
5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid has a molecular weight of 314.49 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13-trimethyltetradeca-4,8,12-triene-2-sulfonic acid is sourced from PubChem (CID 91022277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).