2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate

C23H43NO9S — CID 142542016

About 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate

2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate (PubChem CID 142542016) has the molecular formula C23H43NO9S and a molecular weight of 509.66 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
• PubChem CID: 142542016
• Molecular Formula: C23H43NO9S
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.27
• IUPAC Name: 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
• SMILES: CCCC(=O)OCCOCCOCCOCCOCCOCCNC(=O)OC1CCC(S)CC1
• InChI: InChI=1S/C23H43NO9S/c1-2-3-22(25)32-19-18-31-17-16-30-15-14-29-13-12-28-11-10-27-9-8-24-23(26)33-20-4-6-21(34)7-5-20/h20-21,34H,2-19H2,1H3,(H,24,26)
• InChIKey: IMEYJOORCSBWJI-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 110.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
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 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate (CID 142542016) is 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate is CCCC(=O)OCCOCCOCCOCCOCCOCCNC(=O)OC1CCC(S)CC1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate?

The InChIKey is IMEYJOORCSBWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO9S/c1-2-3-22(25)32-19-18-31-17-16-30-15-14-29-13-12-28-11-10-27-9-8-24-23(26)33-20-4-6-21(34)7-5-20/h20-21,34H,2-19H2,1H3,(H,24,26).

What are the key properties of 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate?

2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate has a molecular weight of 509.66 g/mol, XLogP of 2.38, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate is sourced from PubChem (CID 142542016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).