2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C30H51NO12 — CID 11262060

About 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11262060) has the molecular formula C30H51NO12 and a molecular weight of 617.73 g/mol. Its IUPAC name is 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 11262060
• Molecular Formula: C30H51NO12
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.34
• IUPAC Name: 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: COCCOCCOCCOC(=O)CCN(CCOC(=O)C1C[C@@H]2C=C[C@H]1C2)CCC(=O)OCCOCCOCCOC
• InChI: InChI=1S/C30H51NO12/c1-35-11-13-37-15-17-39-19-21-41-28(32)5-7-31(9-10-43-30(34)27-24-25-3-4-26(27)23-25)8-6-29(33)42-22-20-40-18-16-38-14-12-36-2/h3-4,25-27H,5-24H2,1-2H3/t25-,26+,27?/m1/s1
• InChIKey: NTZQMGVFCPGWCE-JZGSEIKYSA-N
• XLogP: 1.27
• TPSA: 137.52 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11262060) is 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is COCCOCCOCCOC(=O)CCN(CCOC(=O)C1C[C@@H]2C=C[C@H]1C2)CCC(=O)OCCOCCOCCOC.

What is the InChIKey of 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is NTZQMGVFCPGWCE-JZGSEIKYSA-N. The full InChI is InChI=1S/C30H51NO12/c1-35-11-13-37-15-17-39-19-21-41-28(32)5-7-31(9-10-43-30(34)27-24-25-3-4-26(27)23-25)8-6-29(33)42-22-20-40-18-16-38-14-12-36-2/h3-4,25-27H,5-24H2,1-2H3/t25-,26+,27?/m1/s1.

What are the key properties of 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?

2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 617.73 g/mol, XLogP of 1.27, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropyl]amino]ethyl (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11262060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).