ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate

C23H43NO9S — CID 142541989

About ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate

ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate (PubChem CID 142541989) has the molecular formula C23H43NO9S and a molecular weight of 509.66 g/mol. Its IUPAC name is ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate
• PubChem CID: 142541989
• Molecular Formula: C23H43NO9S
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.27
• IUPAC Name: ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate
• SMILES: CC.CC(=O)CCC(=O)OCCOCCOCCOCCOCCOC(=O)N1CCC(S)CC1
• InChI: InChI=1S/C21H37NO9S.C2H6/c1-18(23)2-3-20(24)30-16-14-28-12-10-26-8-9-27-11-13-29-15-17-31-21(25)22-6-4-19(32)5-7-22;1-2/h19,32H,2-17H2,1H3;1-2H3
• InChIKey: NBJRIJBITRYEFT-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 109.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate?

The IUPAC name of ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate (CID 142541989) is ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate.

What is the SMILES notation for ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate?

The canonical SMILES for ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate is CC.CC(=O)CCC(=O)OCCOCCOCCOCCOCCOC(=O)N1CCC(S)CC1.

What is the InChIKey of ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate?

The InChIKey is NBJRIJBITRYEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO9S.C2H6/c1-18(23)2-3-20(24)30-16-14-28-12-10-26-8-9-27-11-13-29-15-17-31-21(25)22-6-4-19(32)5-7-22;1-2/h19,32H,2-17H2,1H3;1-2H3.

What are the key properties of ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate?

ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate has a molecular weight of 509.66 g/mol, XLogP of 2.52, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 142541989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).