1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid

C36H68O5S — CID 57317212

IUPAC1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C(CCCCCCC=CCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C36H68O5S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41-36(37)35(42(38,39)40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,35H,3-16,20,22-34H2,1-2H3,(H,38,39,40)
InChIKeyYWGLSSWJTWBXQF-UHFFFAOYSA-N
MW613.00 g/mol
LogP11.47
Rot. Bonds32

About 1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid

1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid (PubChem CID 57317212) has the molecular formula C36H68O5S and a molecular weight of 613.00 g/mol. Its IUPAC name is 1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
PubChem CID57317212
Molecular FormulaC36H68O5S
Molecular Weight613.00 g/mol
Exact Mass612.48
IUPAC Name1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C(CCCCCCC=CCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C36H68O5S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41-36(37)35(42(38,39)40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,35H,3-16,20,22-34H2,1-2H3,(H,38,39,40)
InChIKeyYWGLSSWJTWBXQF-UHFFFAOYSA-N
XLogP11.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.00
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

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CID 19930611
CID 158735342
CID 158735342
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CID 98160424
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
(Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 132608635
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
butyl (Z)-2-sulfooxyoctadec-9-enoate
CID 20838603
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383

Frequently Asked Questions

What is the IUPAC name of 1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid?
The IUPAC name of 1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid (CID 57317212) is 1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid.
What is the SMILES notation for 1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid?
The canonical SMILES for 1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid is CCCCCCCCC=CCCCCCCCCOC(=O)C(CCCCCCC=CCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid?
The InChIKey is YWGLSSWJTWBXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O5S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41-36(37)35(42(38,39)40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,35H,3-16,20,22-34H2,1-2H3,(H,38,39,40).
What are the key properties of 1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid?
1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid has a molecular weight of 613.00 g/mol, XLogP of 11.47, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid is sourced from PubChem (CID 57317212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).