4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane

C20H39BO4 — CID 138111435

IUPAC4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCCCCCCCCOC2CCCCO2)OC1(C)C
InChIInChI=1S/C20H39BO4/c1-19(2)20(3,4)25-21(24-19)15-11-8-6-5-7-9-12-16-22-18-14-10-13-17-23-18/h18H,5-17H2,1-4H3
InChIKeyADXFQBNZFSZLRI-UHFFFAOYSA-N
MW354.34 g/mol
LogP5.35
Rot. Bonds11

About 4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane (PubChem CID 138111435) has the molecular formula C20H39BO4 and a molecular weight of 354.34 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane
PubChem CID138111435
Molecular FormulaC20H39BO4
Molecular Weight354.34 g/mol
Exact Mass354.29
IUPAC Name4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCCCCCCCCOC2CCCCO2)OC1(C)C
InChIInChI=1S/C20H39BO4/c1-19(2)20(3,4)25-21(24-19)15-11-8-6-5-7-9-12-16-22-18-14-10-13-17-23-18/h18H,5-17H2,1-4H3
InChIKeyADXFQBNZFSZLRI-UHFFFAOYSA-N
XLogP5.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.34
LogP ≤ 55.35
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'}

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Related Compounds

2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
Methylbis{6-[(oxan-2-yl)oxy]hexyl}silane
CID 78062562
2-octacosoxyoxane
CID 11214102
2-(14-cyclobutyltetradecoxy)oxane
CID 151611436
tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 59413845
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
2-(12-bromododecoxy)oxane
CID 11078592
trimethyl-[13-(oxan-2-yloxy)tridecyl]silane
CID 86200856
2-(6-methylheptoxy)oxane
CID 139685112
2-(12-chlorododecoxy)oxane
CID 14014573
12-(oxan-2-yloxy)dodecan-1-amine
CID 170028710
2-(18-iodooctadecoxy)oxane
CID 86124950

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane (CID 138111435) is 4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane is CC1(C)OB(CCCCCCCCCOC2CCCCO2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane?
The InChIKey is ADXFQBNZFSZLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39BO4/c1-19(2)20(3,4)25-21(24-19)15-11-8-6-5-7-9-12-16-22-18-14-10-13-17-23-18/h18H,5-17H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane has a molecular weight of 354.34 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 138111435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).