1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate

C23H40O8 — CID 91751167

About 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate

1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate (PubChem CID 91751167) has the molecular formula C23H40O8 and a molecular weight of 444.57 g/mol. Its IUPAC name is 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate.

Molecular Properties

• Compound Name: 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate
• PubChem CID: 91751167
• Molecular Formula: C23H40O8
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.27
• IUPAC Name: 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate
• SMILES: C=CC(=O)OC(C)COC(C)COCC(C)(C)COCC(C)OCC(C)OC(=O)C=C
• InChI: InChI=1S/C23H40O8/c1-9-21(24)30-19(5)13-28-17(3)11-26-15-23(7,8)16-27-12-18(4)29-14-20(6)31-22(25)10-2/h9-10,17-20H,1-2,11-16H2,3-8H3
• InChIKey: PXIOSOYKTJVFOC-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate?

The IUPAC name of 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate (CID 91751167) is 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate.

What is the SMILES notation for 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate?

The canonical SMILES for 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)COC(C)COCC(C)(C)COCC(C)OCC(C)OC(=O)C=C.

What is the InChIKey of 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate?

The InChIKey is PXIOSOYKTJVFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O8/c1-9-21(24)30-19(5)13-28-17(3)11-26-15-23(7,8)16-27-12-18(4)29-14-20(6)31-22(25)10-2/h9-10,17-20H,1-2,11-16H2,3-8H3.

What are the key properties of 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate?

1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate has a molecular weight of 444.57 g/mol, XLogP of 3.09, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate is sourced from PubChem (CID 91751167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).