methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate

C24H40O3Si — CID 162396993

About methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate

methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate (PubChem CID 162396993) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate.

Molecular Properties

• Compound Name: methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate
• PubChem CID: 162396993
• Molecular Formula: C24H40O3Si
• Molecular Weight: 404.67 g/mol
• Exact Mass: 404.27
• IUPAC Name: methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate
• SMILES: C=C/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(C)\C=C(C)/C=C/C(=O)OC
• InChI: InChI=1S/C24H40O3Si/c1-12-18(2)17-22(27-28(10,11)24(6,7)8)21(5)16-20(4)15-19(3)13-14-23(25)26-9/h12-17,21-22H,1H2,2-11H3/b14-13+,18-17+,19-15-,20-16-/t21-,22+/m0/s1
• InChIKey: MWKXKLANFUJJFK-MHBIXFDCSA-N
• XLogP: 6.77
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.67
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate?

The IUPAC name of methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate (CID 162396993) is methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate.

What is the SMILES notation for methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate?

The canonical SMILES for methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate is C=C/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(C)\C=C(C)/C=C/C(=O)OC.

What is the InChIKey of methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate?

The InChIKey is MWKXKLANFUJJFK-MHBIXFDCSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-12-18(2)17-22(27-28(10,11)24(6,7)8)21(5)16-20(4)15-19(3)13-14-23(25)26-9/h12-17,21-22H,1H2,2-11H3/b14-13+,18-17+,19-15-,20-16-/t21-,22+/m0/s1.

What are the key properties of methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate?

methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate has a molecular weight of 404.67 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4Z,6Z,8S,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10,12-pentaenoate is sourced from PubChem (CID 162396993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).