2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H19BO2 — CID 70807512

IUPAC2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=CCC2)OC1(C)C
InChIInChI=1S/C12H19BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-6,8H,7,9H2,1-4H3
InChIKeySILLJXTUORIPBJ-UHFFFAOYSA-N
MW206.09 g/mol
LogP2.89
Rot. Bonds1

About 2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 70807512) has the molecular formula C12H19BO2 and a molecular weight of 206.09 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID70807512
Molecular FormulaC12H19BO2
Molecular Weight206.09 g/mol
Exact Mass206.15
IUPAC Name2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=CCC2)OC1(C)C
InChIInChI=1S/C12H19BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-6,8H,7,9H2,1-4H3
InChIKeySILLJXTUORIPBJ-UHFFFAOYSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.09
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 70807512) is 2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC=CCC2)OC1(C)C.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SILLJXTUORIPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-6,8H,7,9H2,1-4H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 206.09 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 70807512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).