[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate

C35H52O6Si — CID 153277134

About [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate

[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate (PubChem CID 153277134) has the molecular formula C35H52O6Si and a molecular weight of 596.88 g/mol. Its IUPAC name is [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate
• PubChem CID: 153277134
• Molecular Formula: C35H52O6Si
• Molecular Weight: 596.88 g/mol
• Exact Mass: 596.35
• IUPAC Name: [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CCCOc1ccc(-c2ccc([Si](C)(C)CCCC)cc2)cc1)COCC1COC(C)(C)OC1
• InChI: InChI=1S/C35H52O6Si/c1-8-9-21-42(6,7)33-18-14-31(15-19-33)30-12-16-32(17-13-30)38-20-10-11-28(24-39-34(36)27(2)3)22-37-23-29-25-40-35(4,5)41-26-29/h12-19,28-29H,2,8-11,20-26H2,1,3-7H3
• InChIKey: HLOODFNYXDVWJF-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.88
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate?

The IUPAC name of [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate (CID 153277134) is [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate.

What is the SMILES notation for [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate?

The canonical SMILES for [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCOc1ccc(-c2ccc([Si](C)(C)CCCC)cc2)cc1)COCC1COC(C)(C)OC1.

What is the InChIKey of [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate?

The InChIKey is HLOODFNYXDVWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O6Si/c1-8-9-21-42(6,7)33-18-14-31(15-19-33)30-12-16-32(17-13-30)38-20-10-11-28(24-39-34(36)27(2)3)22-37-23-29-25-40-35(4,5)41-26-29/h12-19,28-29H,2,8-11,20-26H2,1,3-7H3.

What are the key properties of [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate?

[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate has a molecular weight of 596.88 g/mol, XLogP of 7.38, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153277134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).