4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C23H42O7Si3 — CID 154327544

About 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 154327544) has the molecular formula C23H42O7Si3 and a molecular weight of 514.84 g/mol. Its IUPAC name is 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• PubChem CID: 154327544
• Molecular Formula: C23H42O7Si3
• Molecular Weight: 514.84 g/mol
• Exact Mass: 514.22
• IUPAC Name: 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCCCC[SiH2]C(O[Si](C)(C)C)O[Si](C)(C)C)cc(OC)c1OC
• InChI: InChI=1S/C23H42O7Si3/c1-25-19-16-18(17-20(26-2)22(19)27-3)12-13-21(24)28-14-10-11-15-31-23(29-32(4,5)6)30-33(7,8)9/h12-13,16-17,23H,10-11,14-15,31H2,1-9H3
• InChIKey: JDHOSFFXRUJPKK-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.84
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The IUPAC name of 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 154327544) is 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The canonical SMILES for 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCCCC[SiH2]C(O[Si](C)(C)C)O[Si](C)(C)C)cc(OC)c1OC.

What is the InChIKey of 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

The InChIKey is JDHOSFFXRUJPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O7Si3/c1-25-19-16-18(17-20(26-2)22(19)27-3)12-13-21(24)28-14-10-11-15-31-23(29-32(4,5)6)30-33(7,8)9/h12-13,16-17,23H,10-11,14-15,31H2,1-9H3.

What are the key properties of 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?

4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 514.84 g/mol, XLogP of 4.62, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 154327544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).