3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate

C36H48O8 — CID 146668716

About 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate

3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate (PubChem CID 146668716) has the molecular formula C36H48O8 and a molecular weight of 608.77 g/mol. Its IUPAC name is 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate
• PubChem CID: 146668716
• Molecular Formula: C36H48O8
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.33
• IUPAC Name: 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(-c2ccc(CCCOC(=O)C(=C)COC)cc2)cc1C1OCC(CCCCCC)CO1
• InChI: InChI=1S/C36H48O8/c1-6-7-8-9-11-29-24-43-36(44-25-29)32-22-31(17-18-33(32)40-20-21-42-34(37)26(2)3)30-15-13-28(14-16-30)12-10-19-41-35(38)27(4)23-39-5/h13-18,22,29,36H,2,4,6-12,19-21,23-25H2,1,3,5H3
• InChIKey: OCDVYDDLNLUCTE-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate?

The IUPAC name of 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate (CID 146668716) is 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate.

What is the SMILES notation for 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate?

The canonical SMILES for 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(CCCOC(=O)C(=C)COC)cc2)cc1C1OCC(CCCCCC)CO1.

What is the InChIKey of 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate?

The InChIKey is OCDVYDDLNLUCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O8/c1-6-7-8-9-11-29-24-43-36(44-25-29)32-22-31(17-18-33(32)40-20-21-42-34(37)26(2)3)30-15-13-28(14-16-30)12-10-19-41-35(38)27(4)23-39-5/h13-18,22,29,36H,2,4,6-12,19-21,23-25H2,1,3,5H3.

What are the key properties of 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate?

3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate has a molecular weight of 608.77 g/mol, XLogP of 7.16, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146668716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).