2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H27BO3 — CID 123266875

IUPAC2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCCOc1cc(C)c(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H27BO3/c1-8-9-10-20-16-12-14(3)13(2)11-15(16)19-21-17(4,5)18(6,7)22-19/h8,11-12H,1,9-10H2,2-7H3
InChIKeyXXWFDTMAYRQAMO-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.56
Rot. Bonds5

About 2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123266875) has the molecular formula C18H27BO3 and a molecular weight of 302.22 g/mol. Its IUPAC name is 2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123266875
Molecular FormulaC18H27BO3
Molecular Weight302.22 g/mol
Exact Mass302.21
IUPAC Name2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCCOc1cc(C)c(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H27BO3/c1-8-9-10-20-16-12-14(3)13(2)11-15(16)19-21-17(4,5)18(6,7)22-19/h8,11-12H,1,9-10H2,2-7H3
InChIKeyXXWFDTMAYRQAMO-UHFFFAOYSA-N
XLogP3.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123266875) is 2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CCCOc1cc(C)c(C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XXWFDTMAYRQAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO3/c1-8-9-10-20-16-12-14(3)13(2)11-15(16)19-21-17(4,5)18(6,7)22-19/h8,11-12H,1,9-10H2,2-7H3.
What are the key properties of 2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.22 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxy-4,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123266875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).