3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

C13H19BO4 — CID 11715768

IUPAC3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCOc1cc(O)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-5/h6-8,15H,1-5H3
InChIKeyCCAYVXOPUWTCNL-UHFFFAOYSA-N
MW250.10 g/mol
LogP1.70
Rot. Bonds2

About 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (PubChem CID 11715768) has the molecular formula C13H19BO4 and a molecular weight of 250.10 g/mol. Its IUPAC name is 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

Molecular Properties

Compound Name3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
PubChem CID11715768
Molecular FormulaC13H19BO4
Molecular Weight250.10 g/mol
Exact Mass250.14
IUPAC Name3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCOc1cc(O)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-5/h6-8,15H,1-5H3
InChIKeyCCAYVXOPUWTCNL-UHFFFAOYSA-N
XLogP1.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The IUPAC name of 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (CID 11715768) is 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.
What is the SMILES notation for 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The canonical SMILES for 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is COc1cc(O)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The InChIKey is CCAYVXOPUWTCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-5/h6-8,15H,1-5H3.
What are the key properties of 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol has a molecular weight of 250.10 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is sourced from PubChem (CID 11715768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).