3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate

C45H76N2O4S — CID 168962290

About 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate

3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate (PubChem CID 168962290) has the molecular formula C45H76N2O4S and a molecular weight of 741.18 g/mol. Its IUPAC name is 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate.

Molecular Properties

• Compound Name: 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate
• PubChem CID: 168962290
• Molecular Formula: C45H76N2O4S
• Molecular Weight: 741.18 g/mol
• Exact Mass: 740.55
• IUPAC Name: 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate
• SMILES: CCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CC#Cc1nccs1)CCCCCCCC(=O)OCCC12CCC(CC1)CC2
• InChI: InChI=1S/C45H76N2O4S/c1-3-5-13-20-40(21-14-6-4-2)28-37-50-43(48)23-15-9-7-11-17-34-47(36-19-22-42-46-33-39-52-42)35-18-12-8-10-16-24-44(49)51-38-32-45-29-25-41(26-30-45)27-31-45/h33,39-41H,3-18,20-21,23-32,34-38H2,1-2H3
• InChIKey: UVZXSEGNDZGQNX-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 68.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.18
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate?

The IUPAC name of 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate (CID 168962290) is 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate.

What is the SMILES notation for 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate?

The canonical SMILES for 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCN(CC#Cc1nccs1)CCCCCCCC(=O)OCCC12CCC(CC1)CC2.

What is the InChIKey of 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate?

The InChIKey is UVZXSEGNDZGQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H76N2O4S/c1-3-5-13-20-40(21-14-6-4-2)28-37-50-43(48)23-15-9-7-11-17-34-47(36-19-22-42-46-33-39-52-42)35-18-12-8-10-16-24-44(49)51-38-32-45-29-25-41(26-30-45)27-31-45/h33,39-41H,3-18,20-21,23-32,34-38H2,1-2H3.

What are the key properties of 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate?

3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate has a molecular weight of 741.18 g/mol, XLogP of 12.09, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate is sourced from PubChem (CID 168962290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).