2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate

C34H58O11 — CID 89311902

About 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate

2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate (PubChem CID 89311902) has the molecular formula C34H58O11 and a molecular weight of 642.83 g/mol. Its IUPAC name is 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate
• PubChem CID: 89311902
• Molecular Formula: C34H58O11
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.40
• IUPAC Name: 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate
• SMILES: C=CC(=C)OCC(C)OCC(C)OCC(CC)(COC(C)COC(C)COC(=O)C=C)COC(C)COC(C)COC(=O)C=C
• InChI: InChI=1S/C34H58O11/c1-12-25(5)37-16-26(6)38-17-29(9)43-22-34(15-4,23-44-30(10)18-39-27(7)20-41-32(35)13-2)24-45-31(11)19-40-28(8)21-42-33(36)14-3/h12-14,26-31H,1-3,5,15-24H2,4,6-11H3
• InChIKey: VUXCLYMPZIEWCL-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate?

The IUPAC name of 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate (CID 89311902) is 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate.

What is the SMILES notation for 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate?

The canonical SMILES for 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate is C=CC(=C)OCC(C)OCC(C)OCC(CC)(COC(C)COC(C)COC(=O)C=C)COC(C)COC(C)COC(=O)C=C.

What is the InChIKey of 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate?

The InChIKey is VUXCLYMPZIEWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O11/c1-12-25(5)37-16-26(6)38-17-29(9)43-22-34(15-4,23-44-30(10)18-39-27(7)20-41-32(35)13-2)24-45-31(11)19-40-28(8)21-42-33(36)14-3/h12-14,26-31H,1-3,5,15-24H2,4,6-11H3.

What are the key properties of 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate?

2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate has a molecular weight of 642.83 g/mol, XLogP of 4.99, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[1-(1-buta-1,3-dien-2-yloxypropan-2-yloxy)propan-2-yloxymethyl]-2-[1-(1-prop-2-enoyloxypropan-2-yloxy)propan-2-yloxymethyl]butoxy]propoxy]propyl prop-2-enoate is sourced from PubChem (CID 89311902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).