3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane

C29H48O6Si — CID 164816332

IUPAC3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane
SMILESCCO[Si](CCCOc1ccc2c(c1)COC(C1CCCCC1)(C1CCCCC1)O2)(OCC)OCC
InChIInChI=1S/C29H48O6Si/c1-4-32-36(33-5-2,34-6-3)21-13-20-30-27-18-19-28-24(22-27)23-31-29(35-28,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h18-19,22,25-26H,4-17,20-21,23H2,1-3H3
InChIKeyOBGDWBCQTQWSLM-UHFFFAOYSA-N
MW520.78 g/mol
LogP7.27
Rot. Bonds13

About 3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane

3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane (PubChem CID 164816332) has the molecular formula C29H48O6Si and a molecular weight of 520.78 g/mol. Its IUPAC name is 3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane.

Molecular Properties

Compound Name3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane
PubChem CID164816332
Molecular FormulaC29H48O6Si
Molecular Weight520.78 g/mol
Exact Mass520.32
IUPAC Name3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane
SMILESCCO[Si](CCCOc1ccc2c(c1)COC(C1CCCCC1)(C1CCCCC1)O2)(OCC)OCC
InChIInChI=1S/C29H48O6Si/c1-4-32-36(33-5-2,34-6-3)21-13-20-30-27-18-19-28-24(22-27)23-31-29(35-28,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h18-19,22,25-26H,4-17,20-21,23H2,1-3H3
InChIKeyOBGDWBCQTQWSLM-UHFFFAOYSA-N
XLogP7.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.78
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

triethoxy-[3-[(2-methyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silane
CID 164815717
3-[(2,2-diphenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-trimethoxysilane
CID 164816375
[diacetyloxy-[3-[(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)oxy]propyl]silyl] acetate
CID 164816467
triethoxy-[(2-methyl-2-pentan-2-yl-4H-1,3-benzodioxin-6-yl)oxymethyl]silane
CID 164816029
[diacetyloxy-[2-[(2-cyclohexyl-2-methyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]ethyl]silyl] acetate
CID 164815733
[acetyloxy-(2-cyclopentyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate;[acetyloxy-(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate;[acetyloxy-methyl-(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)silyl] acetate;(2-cyclopentyl-2-methyl-4H-1,3-benzodioxin-6-yl)-diethoxy-methylsilane;(2-cyclopentyl-2-methyl-4H-1,3-benzodioxin-6-yl)-dimethoxy-methylsilane;dichloro-(2-cyclopentyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilane;dichloro-(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)-methylsilane;dichloro-methyl-(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)silane;(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)-diethoxy-methylsilane;(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)-dimethoxy-methylsilane;diethoxy-methyl-(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)silane;dimethoxy-methyl-(2-methyl-2-phenyl-4H-1,3-benzodioxin-6-yl)silane;(2,2-diphenyl-4H-1,3-benzodioxin-6-yl)-dimethoxy-methylsilane
CID 165099039
5-butoxy-3H-1,2-benzodioxole
CID 88819864
(2-cyclopentyl-2-methyl-4H-1,3-benzodioxin-6-yl)-dimethoxy-methylsilane
CID 164816144
4-[[4-(3-triethoxysilylpropoxy)phenyl]diazenyl]phenol
CID 137240522
3-[2-methyl-6-(2-triethoxysilylethoxy)-4H-1,3,2-benzodioxasilin-2-yl]propyl prop-2-enoate
CID 164816291
triethoxy-[3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]silane
CID 123674102
triethoxy-(2-methyl-2-propan-2-yl-4H-1,3-benzodioxin-6-yl)silane
CID 164816392

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane?
The IUPAC name of 3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane (CID 164816332) is 3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane.
What is the SMILES notation for 3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane?
The canonical SMILES for 3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane is CCO[Si](CCCOc1ccc2c(c1)COC(C1CCCCC1)(C1CCCCC1)O2)(OCC)OCC.
What is the InChIKey of 3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane?
The InChIKey is OBGDWBCQTQWSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O6Si/c1-4-32-36(33-5-2,34-6-3)21-13-20-30-27-18-19-28-24(22-27)23-31-29(35-28,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h18-19,22,25-26H,4-17,20-21,23H2,1-3H3.
What are the key properties of 3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane?
3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane has a molecular weight of 520.78 g/mol, XLogP of 7.27, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dicyclohexyl-4H-1,3-benzodioxin-6-yl)oxy]propyl-triethoxysilane is sourced from PubChem (CID 164816332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).