1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one

C21H46O5Si2 — CID 87593945

IUPAC1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one
SMILESCCO[Si](C)(CCC(CC)C(=O)C(CC)CC[Si](C)(OCC)OCC)OCC
InChIInChI=1S/C21H46O5Si2/c1-9-19(15-17-27(7,23-11-3)24-12-4)21(22)20(10-2)16-18-28(8,25-13-5)26-14-6/h19-20H,9-18H2,1-8H3
InChIKeyNICKHSUSZVFHAW-UHFFFAOYSA-N
MW434.77 g/mol
LogP5.68
Rot. Bonds18

About 1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one

1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one (PubChem CID 87593945) has the molecular formula C21H46O5Si2 and a molecular weight of 434.77 g/mol. Its IUPAC name is 1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one.

Molecular Properties

Compound Name1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one
PubChem CID87593945
Molecular FormulaC21H46O5Si2
Molecular Weight434.77 g/mol
Exact Mass434.29
IUPAC Name1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one
SMILESCCO[Si](C)(CCC(CC)C(=O)C(CC)CC[Si](C)(OCC)OCC)OCC
InChIInChI=1S/C21H46O5Si2/c1-9-19(15-17-27(7,23-11-3)24-12-4)21(22)20(10-2)16-18-28(8,25-13-5)26-14-6/h19-20H,9-18H2,1-8H3
InChIKeyNICKHSUSZVFHAW-UHFFFAOYSA-N
XLogP5.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.77
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one?
The IUPAC name of 1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one (CID 87593945) is 1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one.
What is the SMILES notation for 1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one?
The canonical SMILES for 1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one is CCO[Si](C)(CCC(CC)C(=O)C(CC)CC[Si](C)(OCC)OCC)OCC.
What is the InChIKey of 1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one?
The InChIKey is NICKHSUSZVFHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O5Si2/c1-9-19(15-17-27(7,23-11-3)24-12-4)21(22)20(10-2)16-18-28(8,25-13-5)26-14-6/h19-20H,9-18H2,1-8H3.
What are the key properties of 1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one?
1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one has a molecular weight of 434.77 g/mol, XLogP of 5.68, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[diethoxy(methyl)silyl]-3,5-diethylheptan-4-one is sourced from PubChem (CID 87593945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).