3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane

C26H43BO4Si — CID 164521868

IUPAC3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane
SMILESCOCOc1ccc(CC#C[Si](C(C)C)(C(C)C)C(C)C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C26H43BO4Si/c1-19(2)32(20(3)4,21(5)6)16-12-13-22-14-15-23(29-18-28-11)17-24(22)27-30-25(7,8)26(9,10)31-27/h14-15,17,19-21H,13,18H2,1-11H3
InChIKeyJCRUAYPSLYPMMO-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.73
Rot. Bonds8

About 3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane

3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane (PubChem CID 164521868) has the molecular formula C26H43BO4Si and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane
PubChem CID164521868
Molecular FormulaC26H43BO4Si
Molecular Weight458.52 g/mol
Exact Mass458.30
IUPAC Name3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane
SMILESCOCOc1ccc(CC#C[Si](C(C)C)(C(C)C)C(C)C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C26H43BO4Si/c1-19(2)32(20(3)4,21(5)6)16-12-13-22-14-15-23(29-18-28-11)17-24(22)27-30-25(7,8)26(9,10)31-27/h14-15,17,19-21H,13,18H2,1-11H3
InChIKeyJCRUAYPSLYPMMO-UHFFFAOYSA-N
XLogP5.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane?
The IUPAC name of 3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane (CID 164521868) is 3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane?
The canonical SMILES for 3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane is COCOc1ccc(CC#C[Si](C(C)C)(C(C)C)C(C)C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane?
The InChIKey is JCRUAYPSLYPMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43BO4Si/c1-19(2)32(20(3)4,21(5)6)16-12-13-22-14-15-23(29-18-28-11)17-24(22)27-30-25(7,8)26(9,10)31-27/h14-15,17,19-21H,13,18H2,1-11H3.
What are the key properties of 3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane?
3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane has a molecular weight of 458.52 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-ynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 164521868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).