2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H33BO4 — CID 11057161

IUPAC2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC(CC)(COCOC)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H33BO4/c1-8-20(9-2,14-23-15-22-7)16-12-10-11-13-17(16)21-24-18(3,4)19(5,6)25-21/h10-13H,8-9,14-15H2,1-7H3
InChIKeyUUEPDRYEOUUDDA-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.66
Rot. Bonds8

About 2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11057161) has the molecular formula C20H33BO4 and a molecular weight of 348.29 g/mol. Its IUPAC name is 2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID11057161
Molecular FormulaC20H33BO4
Molecular Weight348.29 g/mol
Exact Mass348.25
IUPAC Name2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC(CC)(COCOC)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H33BO4/c1-8-20(9-2,14-23-15-22-7)16-12-10-11-13-17(16)21-24-18(3,4)19(5,6)25-21/h10-13H,8-9,14-15H2,1-7H3
InChIKeyUUEPDRYEOUUDDA-UHFFFAOYSA-N
XLogP3.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.66
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

{1-[4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}methanol
CID 59535348
2-[4-(2-Methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 68594860
4,4,5,5-Tetramethyl-2-[4-(3-methyloxetan-3-yl)phenyl]-1,3,2-dioxaborolane
CID 90202799
4,4,5,5-Tetramethyl-2-[4-(oxolan-3-yl)phenyl]-1,3,2-dioxaborolane
CID 133636356
2-(3-(2-Methoxyethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71756944
4,4,5,5-Tetramethyl-2-(3-(oxolan-3-yl)phenyl)-1,3,2-dioxaborolane
CID 124222482
4,4,5,5-Tetramethyl-2-(4-phenyloxolan-3-yl)-1,3,2-dioxaborolane
CID 165713425
[2-(Methoxymethoxy)-2-methylpropyl]benzene
CID 11805608
2-[2-(Methoxymethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 68977685
2-(1-Methoxy-3-phenylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154719097
2-((3,3-Dimethoxy-1-phenylcyclobutyl)methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156009333
2-(4-Fluoro-2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66825594

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11057161) is 2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC(CC)(COCOC)c1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UUEPDRYEOUUDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BO4/c1-8-20(9-2,14-23-15-22-7)16-12-10-11-13-17(16)21-24-18(3,4)19(5,6)25-21/h10-13H,8-9,14-15H2,1-7H3.
What are the key properties of 2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 348.29 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(methoxymethoxymethyl)pentan-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11057161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).