(2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate

C27H54O4Si — CID 523755

IUPAC(2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1CO[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C27H54O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-22-24-23-30-32(31-24,26(2,3)4)27(5,6)7/h24H,8-23H2,1-7H3
InChIKeyDQIMJJZWSCRBDK-UHFFFAOYSA-N
MW470.81 g/mol
LogP8.47
Rot. Bonds16

About (2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate

(2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate (PubChem CID 523755) has the molecular formula C27H54O4Si and a molecular weight of 470.81 g/mol. Its IUPAC name is (2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate.

Molecular Properties

Compound Name(2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate
PubChem CID523755
Molecular FormulaC27H54O4Si
Molecular Weight470.81 g/mol
Exact Mass470.38
IUPAC Name(2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC1CO[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C27H54O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-22-24-23-30-32(31-24,26(2,3)4)27(5,6)7/h24H,8-23H2,1-7H3
InChIKeyDQIMJJZWSCRBDK-UHFFFAOYSA-N
XLogP8.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

CID 121233888
CID 121233888
2,3-Bis[(trimethylsilyl)oxy]propyl icosanoate
CID 537899
2,3-Bis(trimethylsilyloxy)propyl hexadecanoate
CID 552033
Hexadecanoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester
CID 552917
2,3-Bis[(trimethylsilyl)oxy]propyl stearate
CID 553936
1,2-Dipalmitoyl-3-trimethylsilyl-glycerol
CID 628580
2,3-Bis[(trimethylsilyl)oxy]propyl dodecanoate
CID 628819
1,3-Dipalmitin trimethylsilyl ether
CID 632872
[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] tridecanoate
CID 150347772
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

Frequently Asked Questions

What is the IUPAC name of (2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate?
The IUPAC name of (2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate (CID 523755) is (2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate.
What is the SMILES notation for (2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate?
The canonical SMILES for (2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC1CO[Si](C(C)(C)C)(C(C)(C)C)O1.
What is the InChIKey of (2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate?
The InChIKey is DQIMJJZWSCRBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-22-24-23-30-32(31-24,26(2,3)4)27(5,6)7/h24H,8-23H2,1-7H3.
What are the key properties of (2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate?
(2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate has a molecular weight of 470.81 g/mol, XLogP of 8.47, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-ditert-butyl-1,3,2-dioxasilolan-4-yl)methyl hexadecanoate is sourced from PubChem (CID 523755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).