(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid

C37H70O5Si3 — CID 11468081

About (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid

(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid (PubChem CID 11468081) has the molecular formula C37H70O5Si3 and a molecular weight of 679.22 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
• PubChem CID: 11468081
• Molecular Formula: C37H70O5Si3
• Molecular Weight: 679.22 g/mol
• Exact Mass: 678.45
• IUPAC Name: (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
• SMILES: CC(=C\C=C\C(C)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)/C=C(C)/C=C/C(=O)O
• InChI: InChI=1S/C37H70O5Si3/c1-28(25-30(3)23-24-34(38)39)21-20-22-29(2)26-32(41-44(16,17)36(8,9)10)33(42-45(18,19)37(11,12)13)27-31(4)40-43(14,15)35(5,6)7/h20-26,31-33H,27H2,1-19H3,(H,38,39)/b22-20+,24-23+,28-21+,29-26+,30-25+/t31-,32-,33-/m0/s1
• InChIKey: JFKMSSIZHVBTTO-TYOYTEFNSA-N
• XLogP: 11.60
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.22
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid?

The IUPAC name of (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid (CID 11468081) is (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid.

What is the SMILES notation for (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid?

The canonical SMILES for (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid is CC(=C\C=C\C(C)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)/C=C(C)/C=C/C(=O)O.

What is the InChIKey of (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid?

The InChIKey is JFKMSSIZHVBTTO-TYOYTEFNSA-N. The full InChI is InChI=1S/C37H70O5Si3/c1-28(25-30(3)23-24-34(38)39)21-20-22-29(2)26-32(41-44(16,17)36(8,9)10)33(42-45(18,19)37(11,12)13)27-31(4)40-43(14,15)35(5,6)7/h20-26,31-33H,27H2,1-19H3,(H,38,39)/b22-20+,24-23+,28-21+,29-26+,30-25+/t31-,32-,33-/m0/s1.

What are the key properties of (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid?

(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid has a molecular weight of 679.22 g/mol, XLogP of 11.60, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 11468081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).