2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one

C26H52O3Si — CID 523759

IUPAC2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one
SMILESCCCCCCCCCCCCCCCC1CC(=O)O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C26H52O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-24(27)29-30(28-23,25(2,3)4)26(5,6)7/h23H,8-22H2,1-7H3
InChIKeyFJLNFPMJLDDQKD-UHFFFAOYSA-N
MW440.79 g/mol
LogP8.84
Rot. Bonds14

About 2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one

2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one (PubChem CID 523759) has the molecular formula C26H52O3Si and a molecular weight of 440.79 g/mol. Its IUPAC name is 2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one.

Molecular Properties

Compound Name2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one
PubChem CID523759
Molecular FormulaC26H52O3Si
Molecular Weight440.79 g/mol
Exact Mass440.37
IUPAC Name2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one
SMILESCCCCCCCCCCCCCCCC1CC(=O)O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C26H52O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-24(27)29-30(28-23,25(2,3)4)26(5,6)7/h23H,8-22H2,1-7H3
InChIKeyFJLNFPMJLDDQKD-UHFFFAOYSA-N
XLogP8.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.79
LogP ≤ 58.84
H-Bond Donors ≤ 50
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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Related Compounds

Trimethylsilyl 3-trimethylsilyloxydecanoate
CID 553117
3-Trimethylsilyloxymyristic acid
CID 18546945
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxydodecanoate
CID 46895477
11-Hydroxy-arachidic, methyl ester, tBDMS ether
CID 526770
9-Hydroxy-stearic acid, methyl ester, tBDMS ether
CID 526774
8-Hydroxy-arachidic, methyl ester, tBDMS ether
CID 526784
Bis(trimethylsilyl) 3-[(trimethylsilyl)oxy]dodecanedioate
CID 528647
Bis(trimethylsilyl) 3-trimethylsilyloxyoctanedioate
CID 528648
3-Trimethylsiloxyoctanoic acid, trimethylsilyl ester
CID 553092
Decanedioic acid, 3-[(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester
CID 553954
3-Hydroxy-arachidic, methyl ester, 3-tBDMS ether
CID 526802
3-Trimethylsiloxymyristic acid, trimethylsilyl ester
CID 553557

Frequently Asked Questions

What is the IUPAC name of 2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one?
The IUPAC name of 2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one (CID 523759) is 2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one.
What is the SMILES notation for 2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one?
The canonical SMILES for 2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one is CCCCCCCCCCCCCCCC1CC(=O)O[Si](C(C)(C)C)(C(C)(C)C)O1.
What is the InChIKey of 2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one?
The InChIKey is FJLNFPMJLDDQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-24(27)29-30(28-23,25(2,3)4)26(5,6)7/h23H,8-22H2,1-7H3.
What are the key properties of 2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one?
2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one has a molecular weight of 440.79 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butyl-6-pentadecyl-1,3,2-dioxasilinan-4-one is sourced from PubChem (CID 523759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).