propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate

C24H44O3Si — CID 57048060

About propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate

propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate (PubChem CID 57048060) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate.

Molecular Properties

• Compound Name: propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate
• PubChem CID: 57048060
• Molecular Formula: C24H44O3Si
• Molecular Weight: 408.70 g/mol
• Exact Mass: 408.31
• IUPAC Name: propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate
• SMILES: C=C(C)C(CCC(C)=CCCC(C)=CC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H44O3Si/c1-18(2)22(27-28(10,11)24(7,8)9)16-15-20(5)13-12-14-21(6)17-23(25)26-19(3)4/h13,17,19,22H,1,12,14-16H2,2-11H3
• InChIKey: QLCZWAGSUBIYEL-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.70
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate?

The IUPAC name of propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate (CID 57048060) is propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate.

What is the SMILES notation for propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate?

The canonical SMILES for propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate is C=C(C)C(CCC(C)=CCCC(C)=CC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate?

The InChIKey is QLCZWAGSUBIYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3Si/c1-18(2)22(27-28(10,11)24(7,8)9)16-15-20(5)13-12-14-21(6)17-23(25)26-19(3)4/h13,17,19,22H,1,12,14-16H2,2-11H3.

What are the key properties of propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate?

propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate has a molecular weight of 408.70 g/mol, XLogP of 7.36, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate is sourced from PubChem (CID 57048060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).