butyl trihexyl silicate

C22H48O4Si — CID 524712

IUPACbutyl trihexyl silicate
SMILESCCCCCCO[Si](OCCCC)(OCCCCCC)OCCCCCC
InChIInChI=1S/C22H48O4Si/c1-5-9-13-16-20-24-27(23-19-12-8-4,25-21-17-14-10-6-2)26-22-18-15-11-7-3/h5-22H2,1-4H3
InChIKeyNWBWXXCQOZJLSI-UHFFFAOYSA-N
MW404.71 g/mol
LogP7.03
Rot. Bonds22

About butyl trihexyl silicate

butyl trihexyl silicate (PubChem CID 524712) has the molecular formula C22H48O4Si and a molecular weight of 404.71 g/mol. Its IUPAC name is butyl trihexyl silicate.

Molecular Properties

Compound Namebutyl trihexyl silicate
PubChem CID524712
Molecular FormulaC22H48O4Si
Molecular Weight404.71 g/mol
Exact Mass404.33
IUPAC Namebutyl trihexyl silicate
SMILESCCCCCCO[Si](OCCCC)(OCCCCCC)OCCCCCC
InChIInChI=1S/C22H48O4Si/c1-5-9-13-16-20-24-27(23-19-12-8-4,25-21-17-14-10-6-2)26-22-18-15-11-7-3/h5-22H2,1-4H3
InChIKeyNWBWXXCQOZJLSI-UHFFFAOYSA-N
XLogP7.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 57.03
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'}

Analyze butyl trihexyl silicate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetrabutyl orthosilicate
CID 78500
Silicic acid (H4SiO4), tetrapentyl ester
CID 80798
1-Hexanol, aluminum salt (3:1)
CID 159947
Silicic acid (H4SiO4), tetraoctyl ester
CID 66214
Silane, tris(pentyloxy)-
CID 6335363
Tetrahexyl orthosilicate
CID 259636
Arsenhexoxyd
CID 12022729
Trimethoxy dodecanoxy silane
CID 18520304
Trishexyloxystibine
CID 22755407
Octadecyltrimethoxysilanol
CID 54179259
Octadecylsilicic acid
CID 87221804
Silicic acid (H4SiO4), ethyl trihexadecyl ester
CID 109683

Frequently Asked Questions

What is the IUPAC name of butyl trihexyl silicate?
The IUPAC name of butyl trihexyl silicate (CID 524712) is butyl trihexyl silicate.
What is the SMILES notation for butyl trihexyl silicate?
The canonical SMILES for butyl trihexyl silicate is CCCCCCO[Si](OCCCC)(OCCCCCC)OCCCCCC.
What is the InChIKey of butyl trihexyl silicate?
The InChIKey is NWBWXXCQOZJLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48O4Si/c1-5-9-13-16-20-24-27(23-19-12-8-4,25-21-17-14-10-6-2)26-22-18-15-11-7-3/h5-22H2,1-4H3.
What are the key properties of butyl trihexyl silicate?
butyl trihexyl silicate has a molecular weight of 404.71 g/mol, XLogP of 7.03, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl trihexyl silicate is sourced from PubChem (CID 524712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).