(E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one

C29H60O3Si2 — CID 11113969

About (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one

(E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one (PubChem CID 11113969) has the molecular formula C29H60O3Si2 and a molecular weight of 512.97 g/mol. Its IUPAC name is (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one.

Molecular Properties

• Compound Name: (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one
• PubChem CID: 11113969
• Molecular Formula: C29H60O3Si2
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.41
• IUPAC Name: (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one
• SMILES: C/C(=C\CC(C)C)C(=O)[C@@H](C)[C@H](CCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H60O3Si2/c1-23(2)20-21-24(3)27(30)25(4)26(32-34(13,14)29(8,9)10)19-17-15-16-18-22-31-33(11,12)28(5,6)7/h21,23,25-26H,15-20,22H2,1-14H3/b24-21+/t25-,26-/m0/s1
• InChIKey: CEPIABNHGDNMHS-MAYDELSXSA-N
• XLogP: 9.55
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one?

The IUPAC name of (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one (CID 11113969) is (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one.

What is the SMILES notation for (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one?

The canonical SMILES for (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one is C/C(=C\CC(C)C)C(=O)[C@@H](C)[C@H](CCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one?

The InChIKey is CEPIABNHGDNMHS-MAYDELSXSA-N. The full InChI is InChI=1S/C29H60O3Si2/c1-23(2)20-21-24(3)27(30)25(4)26(32-34(13,14)29(8,9)10)19-17-15-16-18-22-31-33(11,12)28(5,6)7/h21,23,25-26H,15-20,22H2,1-14H3/b24-21+/t25-,26-/m0/s1.

What are the key properties of (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one?

(E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one has a molecular weight of 512.97 g/mol, XLogP of 9.55, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,7S,8S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7-trimethyltetradec-4-en-6-one is sourced from PubChem (CID 11113969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).