2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole

C12H17BO2 — CID 69343381

IUPAC2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole
SMILESCC1(C)C=CC=C(B2OC=CO2)C1(C)C
InChIInChI=1S/C12H17BO2/c1-11(2)7-5-6-10(12(11,3)4)13-14-8-9-15-13/h5-9H,1-4H3
InChIKeyZJAXEIGOIBYTPQ-UHFFFAOYSA-N
MW204.08 g/mol
LogP3.08
Rot. Bonds1

About 2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole

2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole (PubChem CID 69343381) has the molecular formula C12H17BO2 and a molecular weight of 204.08 g/mol. Its IUPAC name is 2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole.

Molecular Properties

Compound Name2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole
PubChem CID69343381
Molecular FormulaC12H17BO2
Molecular Weight204.08 g/mol
Exact Mass204.13
IUPAC Name2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole
SMILESCC1(C)C=CC=C(B2OC=CO2)C1(C)C
InChIInChI=1S/C12H17BO2/c1-11(2)7-5-6-10(12(11,3)4)13-14-8-9-15-13/h5-9H,1-4H3
InChIKeyZJAXEIGOIBYTPQ-UHFFFAOYSA-N
XLogP3.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 53.08
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-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole?
The IUPAC name of 2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole (CID 69343381) is 2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole.
What is the SMILES notation for 2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole?
The canonical SMILES for 2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole is CC1(C)C=CC=C(B2OC=CO2)C1(C)C.
What is the InChIKey of 2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole?
The InChIKey is ZJAXEIGOIBYTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2/c1-11(2)7-5-6-10(12(11,3)4)13-14-8-9-15-13/h5-9H,1-4H3.
What are the key properties of 2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole?
2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole has a molecular weight of 204.08 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborole is sourced from PubChem (CID 69343381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).