4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane

C12H23BO3 — CID 10656823

IUPAC4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(CC2CCCCO2)OC1(C)C
InChIInChI=1S/C12H23BO3/c1-11(2)12(3,4)16-13(15-11)9-10-7-5-6-8-14-10/h10H,5-9H2,1-4H3
InChIKeyKILLNUGYXZCIMD-UHFFFAOYSA-N
MW226.12 g/mol
LogP2.65
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane (PubChem CID 10656823) has the molecular formula C12H23BO3 and a molecular weight of 226.12 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane
PubChem CID10656823
Molecular FormulaC12H23BO3
Molecular Weight226.12 g/mol
Exact Mass226.17
IUPAC Name4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(CC2CCCCO2)OC1(C)C
InChIInChI=1S/C12H23BO3/c1-11(2)12(3,4)16-13(15-11)9-10-7-5-6-8-14-10/h10H,5-9H2,1-4H3
InChIKeyKILLNUGYXZCIMD-UHFFFAOYSA-N
XLogP2.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(oxan-2-ylmethyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane (CID 10656823) is 4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane is CC1(C)OB(CC2CCCCO2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane?
The InChIKey is KILLNUGYXZCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BO3/c1-11(2)12(3,4)16-13(15-11)9-10-7-5-6-8-14-10/h10H,5-9H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane has a molecular weight of 226.12 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(oxan-2-ylmethyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 10656823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).