3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one

C28H42O2Si — CID 59549982

IUPAC3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one
SMILESCCCCCCCCC(=O)C(CC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O2Si/c1-6-8-9-10-11-18-23-26(29)27(7-2)30-31(28(3,4)5,24-19-14-12-15-20-24)25-21-16-13-17-22-25/h12-17,19-22,27H,6-11,18,23H2,1-5H3
InChIKeyCGZRYWGWRZYUFI-UHFFFAOYSA-N
MW438.73 g/mol
LogP6.66
Rot. Bonds13

About 3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one

3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one (PubChem CID 59549982) has the molecular formula C28H42O2Si and a molecular weight of 438.73 g/mol. Its IUPAC name is 3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one.

Molecular Properties

Compound Name3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one
PubChem CID59549982
Molecular FormulaC28H42O2Si
Molecular Weight438.73 g/mol
Exact Mass438.30
IUPAC Name3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one
SMILESCCCCCCCCC(=O)C(CC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O2Si/c1-6-8-9-10-11-18-23-26(29)27(7-2)30-31(28(3,4)5,24-19-14-12-15-20-24)25-21-16-13-17-22-25/h12-17,19-22,27H,6-11,18,23H2,1-5H3
InChIKeyCGZRYWGWRZYUFI-UHFFFAOYSA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one?
The IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one (CID 59549982) is 3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one.
What is the SMILES notation for 3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one?
The canonical SMILES for 3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one is CCCCCCCCC(=O)C(CC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one?
The InChIKey is CGZRYWGWRZYUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2Si/c1-6-8-9-10-11-18-23-26(29)27(7-2)30-31(28(3,4)5,24-19-14-12-15-20-24)25-21-16-13-17-22-25/h12-17,19-22,27H,6-11,18,23H2,1-5H3.
What are the key properties of 3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one?
3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one has a molecular weight of 438.73 g/mol, XLogP of 6.66, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(diphenyl)silyl]oxydodecan-4-one is sourced from PubChem (CID 59549982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).