2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane

C18H29BrO3Si — CID 11989001

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](OCCc1cc2c(cc1Br)OCO2)(C(C)C)C(C)C
InChIInChI=1S/C18H29BrO3Si/c1-12(2)23(13(3)4,14(5)6)22-8-7-15-9-17-18(10-16(15)19)21-11-20-17/h9-10,12-14H,7-8,11H2,1-6H3
InChIKeyAKPKNVPKDOUOLN-UHFFFAOYSA-N
MW401.42 g/mol
LogP5.91
Rot. Bonds7

About 2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane

2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane (PubChem CID 11989001) has the molecular formula C18H29BrO3Si and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane
PubChem CID11989001
Molecular FormulaC18H29BrO3Si
Molecular Weight401.42 g/mol
Exact Mass400.11
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](OCCc1cc2c(cc1Br)OCO2)(C(C)C)C(C)C
InChIInChI=1S/C18H29BrO3Si/c1-12(2)23(13(3)4,14(5)6)22-8-7-15-9-17-18(10-16(15)19)21-11-20-17/h9-10,12-14H,7-8,11H2,1-6H3
InChIKeyAKPKNVPKDOUOLN-UHFFFAOYSA-N
XLogP5.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane (CID 11989001) is 2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane is CC(C)[Si](OCCc1cc2c(cc1Br)OCO2)(C(C)C)C(C)C.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane?
The InChIKey is AKPKNVPKDOUOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO3Si/c1-12(2)23(13(3)4,14(5)6)22-8-7-15-9-17-18(10-16(15)19)21-11-20-17/h9-10,12-14H,7-8,11H2,1-6H3.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane?
2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane has a molecular weight of 401.42 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)ethoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 11989001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).