[(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate

C30H50N2O7 — CID 59404383

About [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate

[(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate (PubChem CID 59404383) has the molecular formula C30H50N2O7 and a molecular weight of 550.74 g/mol. Its IUPAC name is [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate
• PubChem CID: 59404383
• Molecular Formula: C30H50N2O7
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.36
• IUPAC Name: [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate
• SMILES: C=CC(=O)OCC/C=C\CC(C=C)CC/C=C/COC(=O)CCN(CCCN(CCO)CCO)CCC(C)=O
• InChI: InChI=1S/C30H50N2O7/c1-4-28(13-8-6-10-25-38-29(36)5-2)14-9-7-11-26-39-30(37)16-20-31(19-15-27(3)35)17-12-18-32(21-23-33)22-24-34/h4-8,11,28,33-34H,1-2,9-10,12-26H2,3H3/b8-6-,11-7+
• InChIKey: BRHIMDZPMAAMQL-FAWHLJIPSA-N
• XLogP: 3.08
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate?

The IUPAC name of [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate (CID 59404383) is [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate.

What is the SMILES notation for [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate?

The canonical SMILES for [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate is C=CC(=O)OCC/C=C\CC(C=C)CC/C=C/COC(=O)CCN(CCCN(CCO)CCO)CCC(C)=O.

What is the InChIKey of [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate?

The InChIKey is BRHIMDZPMAAMQL-FAWHLJIPSA-N. The full InChI is InChI=1S/C30H50N2O7/c1-4-28(13-8-6-10-25-38-29(36)5-2)14-9-7-11-26-39-30(37)16-20-31(19-15-27(3)35)17-12-18-32(21-23-33)22-24-34/h4-8,11,28,33-34H,1-2,9-10,12-26H2,3H3/b8-6-,11-7+.

What are the key properties of [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate?

[(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate has a molecular weight of 550.74 g/mol, XLogP of 3.08, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate is sourced from PubChem (CID 59404383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).