4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane

C20H31BO5 — CID 140883189

IUPAC4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2COCCOC2CCCCO2)OC1(C)C
InChIInChI=1S/C20H31BO5/c1-19(2)20(3,4)26-21(25-19)17-10-6-5-9-16(17)15-22-13-14-24-18-11-7-8-12-23-18/h5-6,9-10,18H,7-8,11-15H2,1-4H3
InChIKeyRERYKJOPZSAACQ-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.05
Rot. Bonds7

About 4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 140883189) has the molecular formula C20H31BO5 and a molecular weight of 362.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane
PubChem CID140883189
Molecular FormulaC20H31BO5
Molecular Weight362.28 g/mol
Exact Mass362.23
IUPAC Name4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2COCCOC2CCCCO2)OC1(C)C
InChIInChI=1S/C20H31BO5/c1-19(2)20(3,4)26-21(25-19)17-10-6-5-9-16(17)15-22-13-14-24-18-11-7-8-12-23-18/h5-6,9-10,18H,7-8,11-15H2,1-4H3
InChIKeyRERYKJOPZSAACQ-UHFFFAOYSA-N
XLogP3.05
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-(cyclobutyloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663015
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
N-[tert-butyl(dimethyl)silyl]-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 170600981
2-[2-[2-[2-(furan-2-ylmethoxy)ethoxy]ethoxy]ethoxy]oxane
CID 122547467
4-[[4-bromo-5-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]methyl]-4,5,5-trimethyl-2-[8-[2-(oxan-2-yloxy)ethyl]naphthalen-1-yl]-1,3,2-dioxaborolane
CID 174111191
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
2-(2-phenoxyethoxy)oxane
CID 11736193
4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane
CID 138111435

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane (CID 140883189) is 4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccccc2COCCOC2CCCCO2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is RERYKJOPZSAACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BO5/c1-19(2)20(3,4)26-21(25-19)17-10-6-5-9-16(17)15-22-13-14-24-18-11-7-8-12-23-18/h5-6,9-10,18H,7-8,11-15H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 362.28 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 140883189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).