(E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol

C27H58O3Si2 — CID 10624815

About (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol

(E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol (PubChem CID 10624815) has the molecular formula C27H58O3Si2 and a molecular weight of 486.93 g/mol. Its IUPAC name is (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol.

Molecular Properties

• Compound Name: (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol
• PubChem CID: 10624815
• Molecular Formula: C27H58O3Si2
• Molecular Weight: 486.93 g/mol
• Exact Mass: 486.39
• IUPAC Name: (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol
• SMILES: CCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H58O3Si2/c1-15-16-17-18-23(29-31(11,12)25(3,4)5)20-19-22(2)24(27(9,10)21-28)30-32(13,14)26(6,7)8/h19,23-24,28H,15-18,20-21H2,1-14H3/b22-19+/t23-,24-/m1/s1
• InChIKey: VJCMMRKKIAWZGZ-OGDAOFCMSA-N
• XLogP: 8.70
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.93
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol?

The IUPAC name of (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol (CID 10624815) is (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol.

What is the SMILES notation for (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol?

The canonical SMILES for (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol is CCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol?

The InChIKey is VJCMMRKKIAWZGZ-OGDAOFCMSA-N. The full InChI is InChI=1S/C27H58O3Si2/c1-15-16-17-18-23(29-31(11,12)25(3,4)5)20-19-22(2)24(27(9,10)21-28)30-32(13,14)26(6,7)8/h19,23-24,28H,15-18,20-21H2,1-14H3/b22-19+/t23-,24-/m1/s1.

What are the key properties of (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol?

(E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol has a molecular weight of 486.93 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-en-1-ol is sourced from PubChem (CID 10624815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).