[2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate

C28H40O13 — CID 56843048

About [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate

[2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate (PubChem CID 56843048) has the molecular formula C28H40O13 and a molecular weight of 584.62 g/mol. Its IUPAC name is [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate.

Molecular Properties

• Compound Name: [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate
• PubChem CID: 56843048
• Molecular Formula: C28H40O13
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.25
• IUPAC Name: [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate
• SMILES: C=CC(=O)OCC(COCC(COC(=O)CC)(COC(=O)CC)COC(=O)CC)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C28H40O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-9H,1-3,10-20H2,4-6H3
• InChIKey: KYNPKSWIHZBHHN-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	2.02
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate?

The IUPAC name of [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate (CID 56843048) is [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate.

What is the SMILES notation for [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate?

The canonical SMILES for [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate is C=CC(=O)OCC(COCC(COC(=O)CC)(COC(=O)CC)COC(=O)CC)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate?

The InChIKey is KYNPKSWIHZBHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-9H,1-3,10-20H2,4-6H3.

What are the key properties of [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate?

[2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate has a molecular weight of 584.62 g/mol, XLogP of 2.02, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis(propanoyloxymethyl)-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] propanoate is sourced from PubChem (CID 56843048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).