(2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate

C30H43NO14 — CID 89137179

About (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate (PubChem CID 89137179) has the molecular formula C30H43NO14 and a molecular weight of 641.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate
• PubChem CID: 89137179
• Molecular Formula: C30H43NO14
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.27
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate
• SMILES: C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCCOC(=O)C=C)COCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C30H43NO14/c1-4-26(34)42-16-7-13-38-20-30(21-39-14-8-17-43-27(35)5-2,22-40-15-9-18-44-28(36)6-3)23-41-19-12-29(37)45-31-24(32)10-11-25(31)33/h4-6H,1-3,7-23H2
• InChIKey: FOPSIUBZRNEYSH-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 179.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate (CID 89137179) is (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate is C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)(COCCCOC(=O)C=C)COCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate?

The InChIKey is FOPSIUBZRNEYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO14/c1-4-26(34)42-16-7-13-38-20-30(21-39-14-8-17-43-27(35)5-2,22-40-15-9-18-44-28(36)6-3)23-41-19-12-29(37)45-31-24(32)10-11-25(31)33/h4-6H,1-3,7-23H2.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate has a molecular weight of 641.67 g/mol, XLogP of 1.39, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoate is sourced from PubChem (CID 89137179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).