1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol

C39H52O3Si2 — CID 68979823

IUPAC1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol
SMILESCC(C)(C)[Si](OCCCC(O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H52O3Si2/c1-38(2,3)43(34-23-11-7-12-24-34,35-25-13-8-14-26-35)41-31-19-21-33(40)22-20-32-42-44(39(4,5)6,36-27-15-9-16-28-36)37-29-17-10-18-30-37/h7-18,23-30,33,40H,19-22,31-32H2,1-6H3
InChIKeyWZZVTFVVJZJDEZ-UHFFFAOYSA-N
MW625.01 g/mol
LogP7.06
Rot. Bonds14

About 1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol

1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol (PubChem CID 68979823) has the molecular formula C39H52O3Si2 and a molecular weight of 625.01 g/mol. Its IUPAC name is 1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol.

Molecular Properties

Compound Name1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol
PubChem CID68979823
Molecular FormulaC39H52O3Si2
Molecular Weight625.01 g/mol
Exact Mass624.35
IUPAC Name1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol
SMILESCC(C)(C)[Si](OCCCC(O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H52O3Si2/c1-38(2,3)43(34-23-11-7-12-24-34,35-25-13-8-14-26-35)41-31-19-21-33(40)22-20-32-42-44(39(4,5)6,36-27-15-9-16-28-36)37-29-17-10-18-30-37/h7-18,23-30,33,40H,19-22,31-32H2,1-6H3
InChIKeyWZZVTFVVJZJDEZ-UHFFFAOYSA-N
XLogP7.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.01
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol?
The IUPAC name of 1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol (CID 68979823) is 1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol.
What is the SMILES notation for 1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol?
The canonical SMILES for 1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol is CC(C)(C)[Si](OCCCC(O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol?
The InChIKey is WZZVTFVVJZJDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O3Si2/c1-38(2,3)43(34-23-11-7-12-24-34,35-25-13-8-14-26-35)41-31-19-21-33(40)22-20-32-42-44(39(4,5)6,36-27-15-9-16-28-36)37-29-17-10-18-30-37/h7-18,23-30,33,40H,19-22,31-32H2,1-6H3.
What are the key properties of 1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol?
1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol has a molecular weight of 625.01 g/mol, XLogP of 7.06, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[[tert-butyl(diphenyl)silyl]oxy]heptan-4-ol is sourced from PubChem (CID 68979823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).