4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane

C18H27BO4 — CID 90421657

IUPAC4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCCC3CCOC3)cc2)OC1(C)C
InChIInChI=1S/C18H27BO4/c1-17(2)18(3,4)23-19(22-17)15-5-7-16(8-6-15)21-12-10-14-9-11-20-13-14/h5-8,14H,9-13H2,1-4H3
InChIKeyINGXUNGJMWZZCK-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.79
Rot. Bonds5

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

4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane (PubChem CID 90421657) has the molecular formula C18H27BO4 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane
PubChem CID90421657
Molecular FormulaC18H27BO4
Molecular Weight318.22 g/mol
Exact Mass318.20
IUPAC Name4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCCC3CCOC3)cc2)OC1(C)C
InChIInChI=1S/C18H27BO4/c1-17(2)18(3,4)23-19(22-17)15-5-7-16(8-6-15)21-12-10-14-9-11-20-13-14/h5-8,14H,9-13H2,1-4H3
InChIKeyINGXUNGJMWZZCK-UHFFFAOYSA-N
XLogP2.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane (CID 90421657) is 4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OCCC3CCOC3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane?
The InChIKey is INGXUNGJMWZZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO4/c1-17(2)18(3,4)23-19(22-17)15-5-7-16(8-6-15)21-12-10-14-9-11-20-13-14/h5-8,14H,9-13H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane has a molecular weight of 318.22 g/mol, XLogP of 2.79, 5 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-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 90421657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).