(4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one

C27H52O2Si — CID 101433571

About (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one

(4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one (PubChem CID 101433571) has the molecular formula C27H52O2Si and a molecular weight of 436.80 g/mol. Its IUPAC name is (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one.

Molecular Properties

• Compound Name: (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one
• PubChem CID: 101433571
• Molecular Formula: C27H52O2Si
• Molecular Weight: 436.80 g/mol
• Exact Mass: 436.37
• IUPAC Name: (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one
• SMILES: C/C=C(\CC)CC/C=C(\CC)C[C@H](C)C(O[Si](CC)(CC)CC)[C@@H](CC)C(=O)CC
• InChI: InChI=1S/C27H52O2Si/c1-10-23(11-2)19-18-20-24(12-3)21-22(9)27(25(13-4)26(28)14-5)29-30(15-6,16-7)17-8/h10,20,22,25,27H,11-19,21H2,1-9H3/b23-10+,24-20+/t22-,25-,27?/m0/s1
• InChIKey: ZEWSFFAGYWTFNU-BVGYSWQASA-N
• XLogP: 8.88
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.80
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one?

The IUPAC name of (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one (CID 101433571) is (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one.

What is the SMILES notation for (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one?

The canonical SMILES for (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one is C/C=C(\CC)CC/C=C(\CC)C[C@H](C)C(O[Si](CC)(CC)CC)[C@@H](CC)C(=O)CC.

What is the InChIKey of (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one?

The InChIKey is ZEWSFFAGYWTFNU-BVGYSWQASA-N. The full InChI is InChI=1S/C27H52O2Si/c1-10-23(11-2)19-18-20-24(12-3)21-22(9)27(25(13-4)26(28)14-5)29-30(15-6,16-7)17-8/h10,20,22,25,27H,11-19,21H2,1-9H3/b23-10+,24-20+/t22-,25-,27?/m0/s1.

What are the key properties of (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one?

(4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one has a molecular weight of 436.80 g/mol, XLogP of 8.88, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,8E,12E)-4,8,12-triethyl-6-methyl-5-triethylsilyloxytetradeca-8,12-dien-3-one is sourced from PubChem (CID 101433571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).