3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one

C21H46O7Si2 — CID 87593603

IUPAC3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one
SMILESCCO[Si](CCC(C)C(=O)C(C)CC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C21H46O7Si2/c1-9-23-29(24-10-2,25-11-3)17-15-19(7)21(22)20(8)16-18-30(26-12-4,27-13-5)28-14-6/h19-20H,9-18H2,1-8H3
InChIKeyGZBVCKXFGSGYBC-UHFFFAOYSA-N
MW466.76 g/mol
LogP4.70
Rot. Bonds20

About 3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one

3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one (PubChem CID 87593603) has the molecular formula C21H46O7Si2 and a molecular weight of 466.76 g/mol. Its IUPAC name is 3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one.

Molecular Properties

Compound Name3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one
PubChem CID87593603
Molecular FormulaC21H46O7Si2
Molecular Weight466.76 g/mol
Exact Mass466.28
IUPAC Name3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one
SMILESCCO[Si](CCC(C)C(=O)C(C)CC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C21H46O7Si2/c1-9-23-29(24-10-2,25-11-3)17-15-19(7)21(22)20(8)16-18-30(26-12-4,27-13-5)28-14-6/h19-20H,9-18H2,1-8H3
InChIKeyGZBVCKXFGSGYBC-UHFFFAOYSA-N
XLogP4.70
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one?
The IUPAC name of 3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one (CID 87593603) is 3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one.
What is the SMILES notation for 3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one?
The canonical SMILES for 3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one is CCO[Si](CCC(C)C(=O)C(C)CC[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of 3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one?
The InChIKey is GZBVCKXFGSGYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O7Si2/c1-9-23-29(24-10-2,25-11-3)17-15-19(7)21(22)20(8)16-18-30(26-12-4,27-13-5)28-14-6/h19-20H,9-18H2,1-8H3.
What are the key properties of 3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one?
3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one has a molecular weight of 466.76 g/mol, XLogP of 4.70, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,7-bis(triethoxysilyl)heptan-4-one is sourced from PubChem (CID 87593603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).