2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H23BO2 — CID 123255312

IUPAC2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(CC)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H23BO2/c1-7-12(2)13-9-8-10-14(11-13)17-18-15(3,4)16(5,6)19-17/h8-11H,2,7H2,1,3-6H3
InChIKeyIQSQRIKIFXSUDR-UHFFFAOYSA-N
MW258.17 g/mol
LogP3.41
Rot. Bonds3

About 2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123255312) has the molecular formula C16H23BO2 and a molecular weight of 258.17 g/mol. Its IUPAC name is 2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123255312
Molecular FormulaC16H23BO2
Molecular Weight258.17 g/mol
Exact Mass258.18
IUPAC Name2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(CC)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H23BO2/c1-7-12(2)13-9-8-10-14(11-13)17-18-15(3,4)16(5,6)19-17/h8-11H,2,7H2,1,3-6H3
InChIKeyIQSQRIKIFXSUDR-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
1,3-bis(but-1-en-2-yl)benzene
CID 19692093
2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145390884
N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 91809671
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171939449
N-(2-phenylpropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 175129057
N-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90409200
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123255312) is 2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(CC)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IQSQRIKIFXSUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO2/c1-7-12(2)13-9-8-10-14(11-13)17-18-15(3,4)16(5,6)19-17/h8-11H,2,7H2,1,3-6H3.
What are the key properties of 2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 258.17 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123255312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).