2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid

C20H36O4S — CID 90971612

IUPAC2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid
SMILESCCC=CCC=CCC=CCCCCCCC(CC)C(O)S(=O)(=O)O
InChIInChI=1S/C20H36O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)25(22,23)24/h5-6,8-9,11-12,19-21H,3-4,7,10,13-18H2,1-2H3,(H,22,23,24)
InChIKeyDSPBHGGULXVATL-UHFFFAOYSA-N
MW372.57 g/mol
LogP5.42
Rot. Bonds15

About 2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid

2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid (PubChem CID 90971612) has the molecular formula C20H36O4S and a molecular weight of 372.57 g/mol. Its IUPAC name is 2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid.

Molecular Properties

Compound Name2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid
PubChem CID90971612
Molecular FormulaC20H36O4S
Molecular Weight372.57 g/mol
Exact Mass372.23
IUPAC Name2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid
SMILESCCC=CCC=CCC=CCCCCCCC(CC)C(O)S(=O)(=O)O
InChIInChI=1S/C20H36O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)25(22,23)24/h5-6,8-9,11-12,19-21H,3-4,7,10,13-18H2,1-2H3,(H,22,23,24)
InChIKeyDSPBHGGULXVATL-UHFFFAOYSA-N
XLogP5.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 55.42
H-Bond Donors ≤ 52
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid?
The IUPAC name of 2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid (CID 90971612) is 2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid.
What is the SMILES notation for 2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid?
The canonical SMILES for 2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid is CCC=CCC=CCC=CCCCCCCC(CC)C(O)S(=O)(=O)O.
What is the InChIKey of 2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid?
The InChIKey is DSPBHGGULXVATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)25(22,23)24/h5-6,8-9,11-12,19-21H,3-4,7,10,13-18H2,1-2H3,(H,22,23,24).
What are the key properties of 2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid?
2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid has a molecular weight of 372.57 g/mol, XLogP of 5.42, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hydroxyoctadeca-9,12,15-triene-1-sulfonic acid is sourced from PubChem (CID 90971612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).