2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H27BO2 — CID 175732025

IUPAC2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)C1CC=CC=C1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BO2/c1-14(2,3)12-10-8-9-11-13(12)17-18-15(4,5)16(6,7)19-17/h8-9,11-12H,10H2,1-7H3
InChIKeyFTXGJXVFISNXJG-UHFFFAOYSA-N
MW262.20 g/mol
LogP4.17
Rot. Bonds1

About 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 175732025) has the molecular formula C16H27BO2 and a molecular weight of 262.20 g/mol. Its IUPAC name is 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID175732025
Molecular FormulaC16H27BO2
Molecular Weight262.20 g/mol
Exact Mass262.21
IUPAC Name2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)C1CC=CC=C1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BO2/c1-14(2,3)12-10-8-9-11-13(12)17-18-15(4,5)16(6,7)19-17/h8-9,11-12H,10H2,1-7H3
InChIKeyFTXGJXVFISNXJG-UHFFFAOYSA-N
XLogP4.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 175732025) is 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)C1CC=CC=C1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FTXGJXVFISNXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO2/c1-14(2,3)12-10-8-9-11-13(12)17-18-15(4,5)16(6,7)19-17/h8-9,11-12H,10H2,1-7H3.
What are the key properties of 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 262.20 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 175732025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).