(E)-2,19-dioxoicos-11-ene-10-sulfonic acid

C20H36O5S — CID 126700036

IUPAC(E)-2,19-dioxoicos-11-ene-10-sulfonic acid
SMILESCC(=O)CCCCCC/C=C/C(CCCCCCCC(C)=O)S(=O)(=O)O
InChIInChI=1S/C20H36O5S/c1-18(21)14-10-6-3-4-8-12-16-20(26(23,24)25)17-13-9-5-7-11-15-19(2)22/h12,16,20H,3-11,13-15,17H2,1-2H3,(H,23,24,25)/b16-12+
InChIKeyDRKMSYOBGWYEMX-FOWTUZBSSA-N
MW388.57 g/mol
LogP5.05
Rot. Bonds17

About (E)-2,19-dioxoicos-11-ene-10-sulfonic acid

(E)-2,19-dioxoicos-11-ene-10-sulfonic acid (PubChem CID 126700036) has the molecular formula C20H36O5S and a molecular weight of 388.57 g/mol. Its IUPAC name is (E)-2,19-dioxoicos-11-ene-10-sulfonic acid.

Molecular Properties

Compound Name(E)-2,19-dioxoicos-11-ene-10-sulfonic acid
PubChem CID126700036
Molecular FormulaC20H36O5S
Molecular Weight388.57 g/mol
Exact Mass388.23
IUPAC Name(E)-2,19-dioxoicos-11-ene-10-sulfonic acid
SMILESCC(=O)CCCCCC/C=C/C(CCCCCCCC(C)=O)S(=O)(=O)O
InChIInChI=1S/C20H36O5S/c1-18(21)14-10-6-3-4-8-12-16-20(26(23,24)25)17-13-9-5-7-11-15-19(2)22/h12,16,20H,3-11,13-15,17H2,1-2H3,(H,23,24,25)/b16-12+
InChIKeyDRKMSYOBGWYEMX-FOWTUZBSSA-N
XLogP5.05
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of (E)-2,19-dioxoicos-11-ene-10-sulfonic acid?
The IUPAC name of (E)-2,19-dioxoicos-11-ene-10-sulfonic acid (CID 126700036) is (E)-2,19-dioxoicos-11-ene-10-sulfonic acid.
What is the SMILES notation for (E)-2,19-dioxoicos-11-ene-10-sulfonic acid?
The canonical SMILES for (E)-2,19-dioxoicos-11-ene-10-sulfonic acid is CC(=O)CCCCCC/C=C/C(CCCCCCCC(C)=O)S(=O)(=O)O.
What is the InChIKey of (E)-2,19-dioxoicos-11-ene-10-sulfonic acid?
The InChIKey is DRKMSYOBGWYEMX-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H36O5S/c1-18(21)14-10-6-3-4-8-12-16-20(26(23,24)25)17-13-9-5-7-11-15-19(2)22/h12,16,20H,3-11,13-15,17H2,1-2H3,(H,23,24,25)/b16-12+.
What are the key properties of (E)-2,19-dioxoicos-11-ene-10-sulfonic acid?
(E)-2,19-dioxoicos-11-ene-10-sulfonic acid has a molecular weight of 388.57 g/mol, XLogP of 5.05, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,19-dioxoicos-11-ene-10-sulfonic acid is sourced from PubChem (CID 126700036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).