[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

C54H84N2O8 — CID 164591328

About [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 164591328) has the molecular formula C54H84N2O8 and a molecular weight of 889.27 g/mol. Its IUPAC name is [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 164591328
• Molecular Formula: C54H84N2O8
• Molecular Weight: 889.27 g/mol
• Exact Mass: 888.62
• IUPAC Name: [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC#CCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)cc(COC(=O)NCCN2CCCC2)c1)OCCC#CCCCC
• InChI: InChI=1S/C54H84N2O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-33-51(57)62-45-48-42-49(44-50(43-48)47-64-54(59)55-36-39-56-37-29-30-38-56)46-63-52(58)34-35-53(60-40-31-26-14-11-8-5-2)61-41-32-27-15-12-9-6-3/h16-17,19-20,42-44,53H,4-13,18,21-25,28-41,45-47H2,1-3H3,(H,55,59)/b17-16-,20-19-
• InChIKey: MSPAQQNKZZSHBN-LTXDKZCQSA-N
• XLogP: 12.22
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.27
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate (CID 164591328) is [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC#CCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)cc(COC(=O)NCCN2CCCC2)c1)OCCC#CCCCC.

What is the InChIKey of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is MSPAQQNKZZSHBN-LTXDKZCQSA-N. The full InChI is InChI=1S/C54H84N2O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-33-51(57)62-45-48-42-49(44-50(43-48)47-64-54(59)55-36-39-56-37-29-30-38-56)46-63-52(58)34-35-53(60-40-31-26-14-11-8-5-2)61-41-32-27-15-12-9-6-3/h16-17,19-20,42-44,53H,4-13,18,21-25,28-41,45-47H2,1-3H3,(H,55,59)/b17-16-,20-19-.

What are the key properties of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?

[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 889.27 g/mol, XLogP of 12.22, 36 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 164591328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).