(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid

C17H27NO8S — CID 118685239

About (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid

(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid (PubChem CID 118685239) has the molecular formula C17H27NO8S and a molecular weight of 405.47 g/mol. Its IUPAC name is (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid.

Molecular Properties

• Compound Name: (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid
• PubChem CID: 118685239
• Molecular Formula: C17H27NO8S
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.15
• IUPAC Name: (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid
• SMILES: CCCC/C=C\C(CCCC(=O)O)C1CC(=O)N(CCOS(=O)(=O)O)C1=O
• InChI: InChI=1S/C17H27NO8S/c1-2-3-4-5-7-13(8-6-9-16(20)21)14-12-15(19)18(17(14)22)10-11-26-27(23,24)25/h5,7,13-14H,2-4,6,8-12H2,1H3,(H,20,21)(H,23,24,25)/b7-5-
• InChIKey: JDJRYWRDECLSFE-ALCCZGGFSA-N
• XLogP: 1.80
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.47
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid?

The IUPAC name of (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid (CID 118685239) is (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid.

What is the SMILES notation for (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid?

The canonical SMILES for (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid is CCCC/C=C\C(CCCC(=O)O)C1CC(=O)N(CCOS(=O)(=O)O)C1=O.

What is the InChIKey of (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid?

The InChIKey is JDJRYWRDECLSFE-ALCCZGGFSA-N. The full InChI is InChI=1S/C17H27NO8S/c1-2-3-4-5-7-13(8-6-9-16(20)21)14-12-15(19)18(17(14)22)10-11-26-27(23,24)25/h5,7,13-14H,2-4,6,8-12H2,1H3,(H,20,21)(H,23,24,25)/b7-5-.

What are the key properties of (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid?

(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid has a molecular weight of 405.47 g/mol, XLogP of 1.80, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid is sourced from PubChem (CID 118685239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).