1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol

C13H21BO3 — CID 150464617

IUPAC1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESCC1(O)C=CC(B2OC(C)(C)C(C)(C)O2)=CC1
InChIInChI=1S/C13H21BO3/c1-11(2)12(3,4)17-14(16-11)10-6-8-13(5,15)9-7-10/h6-8,15H,9H2,1-5H3
InChIKeyHQMRZPRPIIEWGV-UHFFFAOYSA-N
MW236.12 g/mol
LogP2.26
Rot. Bonds1

About 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol (PubChem CID 150464617) has the molecular formula C13H21BO3 and a molecular weight of 236.12 g/mol. Its IUPAC name is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
PubChem CID150464617
Molecular FormulaC13H21BO3
Molecular Weight236.12 g/mol
Exact Mass236.16
IUPAC Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESCC1(O)C=CC(B2OC(C)(C)C(C)(C)O2)=CC1
InChIInChI=1S/C13H21BO3/c1-11(2)12(3,4)17-14(16-11)10-6-8-13(5,15)9-7-10/h6-8,15H,9H2,1-5H3
InChIKeyHQMRZPRPIIEWGV-UHFFFAOYSA-N
XLogP2.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol 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 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol (CID 150464617) is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol is CC1(O)C=CC(B2OC(C)(C)C(C)(C)O2)=CC1.
What is the InChIKey of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
The InChIKey is HQMRZPRPIIEWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO3/c1-11(2)12(3,4)17-14(16-11)10-6-8-13(5,15)9-7-10/h6-8,15H,9H2,1-5H3.
What are the key properties of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol has a molecular weight of 236.12 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 150464617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).