methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate

C26H24O2Si — CID 102465210

About methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate

methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate (PubChem CID 102465210) has the molecular formula C26H24O2Si and a molecular weight of 396.56 g/mol. Its IUPAC name is methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate
• PubChem CID: 102465210
• Molecular Formula: C26H24O2Si
• Molecular Weight: 396.56 g/mol
• Exact Mass: 396.15
• IUPAC Name: methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate
• SMILES: COC(=O)/C=C/[Si](C)(C)C12c3ccccc3C(c3ccccc31)c1ccccc12
• InChI: InChI=1S/C26H24O2Si/c1-28-24(27)16-17-29(2,3)26-21-13-7-4-10-18(21)25(19-11-5-8-14-22(19)26)20-12-6-9-15-23(20)26/h4-17,25H,1-3H3/b17-16+
• InChIKey: GLMXBRGUCVBGIA-WUKNDPDISA-N
• XLogP: 5.34
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate (CID 102465210) is methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate is COC(=O)/C=C/[Si](C)(C)C12c3ccccc3C(c3ccccc31)c1ccccc12.

What is the InChIKey of methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate?

The InChIKey is GLMXBRGUCVBGIA-WUKNDPDISA-N. The full InChI is InChI=1S/C26H24O2Si/c1-28-24(27)16-17-29(2,3)26-21-13-7-4-10-18(21)25(19-11-5-8-14-22(19)26)20-12-6-9-15-23(20)26/h4-17,25H,1-3H3/b17-16+.

What are the key properties of methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate?

methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate has a molecular weight of 396.56 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[dimethyl(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)silyl]prop-2-enoate is sourced from PubChem (CID 102465210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).