(2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one

C43H76O4Si — CID 15726395

About (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one

(2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one (PubChem CID 15726395) has the molecular formula C43H76O4Si and a molecular weight of 685.16 g/mol. Its IUPAC name is (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one.

Molecular Properties

• Compound Name: (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one
• PubChem CID: 15726395
• Molecular Formula: C43H76O4Si
• Molecular Weight: 685.16 g/mol
• Exact Mass: 684.55
• IUPAC Name: (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C43H76O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-40(44)32-34-41(47-48(7,8)43(4,5)6)33-31-38(2)27-26-28-39(3)35-37-46-42-30-24-25-36-45-42/h16-17,27,35,41-42H,9-15,18-26,28-31,33,36-37H2,1-8H3/b17-16-,38-27+,39-35+
• InChIKey: UEWLURHUESBWNN-NNDWWNGTSA-N
• XLogP: 12.98
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.16
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one?

The IUPAC name of (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one (CID 15726395) is (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one.

What is the SMILES notation for (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one?

The canonical SMILES for (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one is CCCCCCCC/C=C\CCCCCCCC(=O)C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one?

The InChIKey is UEWLURHUESBWNN-NNDWWNGTSA-N. The full InChI is InChI=1S/C43H76O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-40(44)32-34-41(47-48(7,8)43(4,5)6)33-31-38(2)27-26-28-39(3)35-37-46-42-30-24-25-36-45-42/h16-17,27,35,41-42H,9-15,18-26,28-31,33,36-37H2,1-8H3/b17-16-,38-27+,39-35+.

What are the key properties of (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one?

(2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one has a molecular weight of 685.16 g/mol, XLogP of 12.98, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E,21Z)-10-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(oxan-2-yloxy)triaconta-2,6,21-trien-11-yn-13-one is sourced from PubChem (CID 15726395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).