tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate

C28H52O12Si — CID 22098094

IUPACtetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate
SMILESCCC1(CO[Si](OCC2(CC)COCOC2)(OCC2(CC)COCOC2)OCC2(CC)COCOC2)COCOC1
InChIInChI=1S/C28H52O12Si/c1-5-25(9-29-21-30-10-25)17-37-41(38-18-26(6-2)11-31-22-32-12-26,39-19-27(7-3)13-33-23-34-14-27)40-20-28(8-4)15-35-24-36-16-28/h5-24H2,1-4H3
InChIKeyKBKKHYSUNNKHBH-UHFFFAOYSA-N
MW608.80 g/mol
LogP3.09
Rot. Bonds16

About tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate

tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate (PubChem CID 22098094) has the molecular formula C28H52O12Si and a molecular weight of 608.80 g/mol. Its IUPAC name is tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate.

Molecular Properties

Compound Nametetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate
PubChem CID22098094
Molecular FormulaC28H52O12Si
Molecular Weight608.80 g/mol
Exact Mass608.32
IUPAC Nametetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate
SMILESCCC1(CO[Si](OCC2(CC)COCOC2)(OCC2(CC)COCOC2)OCC2(CC)COCOC2)COCOC1
InChIInChI=1S/C28H52O12Si/c1-5-25(9-29-21-30-10-25)17-37-41(38-18-26(6-2)11-31-22-32-12-26,39-19-27(7-3)13-33-23-34-14-27)40-20-28(8-4)15-35-24-36-16-28/h5-24H2,1-4H3
InChIKeyKBKKHYSUNNKHBH-UHFFFAOYSA-N
XLogP3.09
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate?
The IUPAC name of tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate (CID 22098094) is tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate.
What is the SMILES notation for tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate?
The canonical SMILES for tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate is CCC1(CO[Si](OCC2(CC)COCOC2)(OCC2(CC)COCOC2)OCC2(CC)COCOC2)COCOC1.
What is the InChIKey of tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate?
The InChIKey is KBKKHYSUNNKHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O12Si/c1-5-25(9-29-21-30-10-25)17-37-41(38-18-26(6-2)11-31-22-32-12-26,39-19-27(7-3)13-33-23-34-14-27)40-20-28(8-4)15-35-24-36-16-28/h5-24H2,1-4H3.
What are the key properties of tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate?
tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate has a molecular weight of 608.80 g/mol, XLogP of 3.09, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[(5-ethyl-1,3-dioxan-5-yl)methyl] silicate is sourced from PubChem (CID 22098094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).