ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate

C38H72N2O8 — CID 2511

About ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate

ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate (PubChem CID 2511) has the molecular formula C38H72N2O8 and a molecular weight of 685.00 g/mol. Its IUPAC name is ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate.

Molecular Properties

• Compound Name: ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate
• PubChem CID: 2511
• Molecular Formula: C38H72N2O8
• Molecular Weight: 685.00 g/mol
• Exact Mass: 684.53
• IUPAC Name: ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate
• SMILES: CCOC(=O)CCCCCCCCCCCN(C)C(=O)COC(C)C(C)OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C38H72N2O8/c1-7-45-37(43)27-23-19-15-11-9-13-17-21-25-29-39(5)35(41)31-47-33(3)34(4)48-32-36(42)40(6)30-26-22-18-14-10-12-16-20-24-28-38(44)46-8-2/h33-34H,7-32H2,1-6H3
• InChIKey: CJAONIOAQZUHPN-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.00
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate?

The IUPAC name of ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate (CID 2511) is ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate.

What is the SMILES notation for ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate?

The canonical SMILES for ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate is CCOC(=O)CCCCCCCCCCCN(C)C(=O)COC(C)C(C)OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC.

What is the InChIKey of ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate?

The InChIKey is CJAONIOAQZUHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O8/c1-7-45-37(43)27-23-19-15-11-9-13-17-21-25-29-39(5)35(41)31-47-33(3)34(4)48-32-36(42)40(6)30-26-22-18-14-10-12-16-20-24-28-38(44)46-8-2/h33-34H,7-32H2,1-6H3.

What are the key properties of ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate?

ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate has a molecular weight of 685.00 g/mol, XLogP of 7.64, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate is sourced from PubChem (CID 2511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).