18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol

C30H46OSi — CID 11374361

About 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol

18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol (PubChem CID 11374361) has the molecular formula C30H46OSi and a molecular weight of 450.78 g/mol. Its IUPAC name is 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol.

Molecular Properties

• Compound Name: 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol
• PubChem CID: 11374361
• Molecular Formula: C30H46OSi
• Molecular Weight: 450.78 g/mol
• Exact Mass: 450.33
• IUPAC Name: 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol
• SMILES: C=CC(O)C#CCCC#CCCCCC#CCCC(=C(C)C)/C(C)=C/[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H46OSi/c1-10-28(31)23-21-19-17-15-13-11-12-14-16-18-20-22-24-29(26(2)3)27(4)25-32(8,9)30(5,6)7/h10,25,28,31H,1,11-12,14,16-17,19,22,24H2,2-9H3/b27-25+
• InChIKey: YNHIYBMXCLQTJQ-IMVLJIQESA-N
• XLogP: 7.99
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.78
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol?

The IUPAC name of 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol (CID 11374361) is 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol.

What is the SMILES notation for 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol?

The canonical SMILES for 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol is C=CC(O)C#CCCC#CCCCCC#CCCC(=C(C)C)/C(C)=C/[Si](C)(C)C(C)(C)C.

What is the InChIKey of 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol?

The InChIKey is YNHIYBMXCLQTJQ-IMVLJIQESA-N. The full InChI is InChI=1S/C30H46OSi/c1-10-28(31)23-21-19-17-15-13-11-12-14-16-18-20-22-24-29(26(2)3)27(4)25-32(8,9)30(5,6)7/h10,25,28,31H,1,11-12,14,16-17,19,22,24H2,2-9H3/b27-25+.

What are the key properties of 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol?

18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol has a molecular weight of 450.78 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol is sourced from PubChem (CID 11374361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).