2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione

C26H44O3Si — CID 102095731

About 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 102095731) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 102095731
• Molecular Formula: C26H44O3Si
• Molecular Weight: 432.72 g/mol
• Exact Mass: 432.31
• IUPAC Name: 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: CC1=C(C)C(=O)C(C/C=C(\C)CCCCO[Si](C(C)C)(C(C)C)C(C)C)=C(C)C1=O
• InChI: InChI=1S/C26H44O3Si/c1-17(2)30(18(3)4,19(5)6)29-16-12-11-13-20(7)14-15-24-23(10)25(27)21(8)22(9)26(24)28/h14,17-19H,11-13,15-16H2,1-10H3/b20-14+
• InChIKey: BIRJOPALVSUPGA-XSFVSMFZSA-N
• XLogP: 7.49
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.72
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione (CID 102095731) is 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C/C=C(\C)CCCCO[Si](C(C)C)(C(C)C)C(C)C)=C(C)C1=O.

What is the InChIKey of 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is BIRJOPALVSUPGA-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-17(2)30(18(3)4,19(5)6)29-16-12-11-13-20(7)14-15-24-23(10)25(27)21(8)22(9)26(24)28/h14,17-19H,11-13,15-16H2,1-10H3/b20-14+.

What are the key properties of 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione?

2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 432.72 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trimethyl-6-[(E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-2-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102095731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).