4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane

C13H19BO4 — CID 2759578

IUPAC4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
SMILESCOOc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)10-7-6-8-11(9-10)16-15-5/h6-9H,1-5H3
InChIKeyFIDLPVNQRFQSHU-UHFFFAOYSA-N
MW250.10 g/mol
LogP1.93
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 2759578) has the molecular formula C13H19BO4 and a molecular weight of 250.10 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
PubChem CID2759578
Molecular FormulaC13H19BO4
Molecular Weight250.10 g/mol
Exact Mass250.14
IUPAC Name4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
SMILESCOOc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)10-7-6-8-11(9-10)16-15-5/h6-9H,1-5H3
InChIKeyFIDLPVNQRFQSHU-UHFFFAOYSA-N
XLogP1.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86681306
2,6-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 164751136
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-ol
CID 174054948
1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67176153
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzaldehyde
CID 167740881
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
2-[3-(1-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90027429
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline
CID 75487022

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane (CID 2759578) is 4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane is COOc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is FIDLPVNQRFQSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)10-7-6-8-11(9-10)16-15-5/h6-9H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 250.10 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 2759578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).