4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane

C16H23BO3 — CID 75176004

IUPAC4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane
SMILESC=CCOCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H23BO3/c1-6-11-18-12-13-7-9-14(10-8-13)17-19-15(2,3)16(4,5)20-17/h6-10H,1,11-12H2,2-5H3
InChIKeyCKLUESWBFOPYJN-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.69
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 75176004) has the molecular formula C16H23BO3 and a molecular weight of 274.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID75176004
Molecular FormulaC16H23BO3
Molecular Weight274.17 g/mol
Exact Mass274.17
IUPAC Name4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane
SMILESC=CCOCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H23BO3/c1-6-11-18-12-13-7-9-14(10-8-13)17-19-15(2,3)16(4,5)20-17/h6-10H,1,11-12H2,2-5H3
InChIKeyCKLUESWBFOPYJN-UHFFFAOYSA-N
XLogP2.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl ethyl ether
CID 10873
Benzyl butyl ether
CID 61134
Benzyl octyl ether
CID 347508
Isoamyl benzyl ether
CID 31227
2,2-Diphenyltetrahydrofuran
CID 70175
Benzene, (1-ethoxyethyl)-
CID 18693
2-Methyl-2-phenyl-1,3-dioxolane
CID 138006
Ethylene Glycol Dibenzyl Ether
CID 222542
4-(Hydroxymethyl)benzeneboronic acid pinacol ester
CID 11402050
Methyl cumyl ether
CID 70289
2H-Pyran, 3,6-dihydro-4,6-dimethyl-2-phenyl-
CID 107070
[(2-Methoxyethoxy)methyl]benzene
CID 35855

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane (CID 75176004) is 4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane is C=CCOCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is CKLUESWBFOPYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO3/c1-6-11-18-12-13-7-9-14(10-8-13)17-19-15(2,3)16(4,5)20-17/h6-10H,1,11-12H2,2-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 274.17 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-(prop-2-enoxymethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 75176004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).