2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H31BO2 — CID 123374301

IUPAC2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC(C)c1ccc(C=CB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H31BO2/c1-7-8-9-16(2)18-12-10-17(11-13-18)14-15-21-22-19(3,4)20(5,6)23-21/h10-16H,7-9H2,1-6H3
InChIKeyGRNQHSAKKKRZRJ-UHFFFAOYSA-N
MW314.28 g/mol
LogP5.62
Rot. Bonds6

About 2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123374301) has the molecular formula C20H31BO2 and a molecular weight of 314.28 g/mol. Its IUPAC name is 2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123374301
Molecular FormulaC20H31BO2
Molecular Weight314.28 g/mol
Exact Mass314.24
IUPAC Name2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC(C)c1ccc(C=CB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H31BO2/c1-7-8-9-16(2)18-12-10-17(11-13-18)14-15-21-22-19(3,4)20(5,6)23-21/h10-16H,7-9H2,1-6H3
InChIKeyGRNQHSAKKKRZRJ-UHFFFAOYSA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.28
LogP ≤ 55.62
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

3-(4-heptan-2-ylphenyl)prop-2-enal
CID 175085661
2-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanamine
CID 68761585
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline
CID 168897718
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 175079119
1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine
CID 58486200
4-hexan-2-ylphenol
CID 12579179
N,N-dimethyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine
CID 175136228
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
1-hexan-2-yl-4-phenylbenzene
CID 57161678
1-hexan-2-yl-4-nitrobenzene
CID 57119541
5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one
CID 74789121

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123374301) is 2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCC(C)c1ccc(C=CB2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GRNQHSAKKKRZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BO2/c1-7-8-9-16(2)18-12-10-17(11-13-18)14-15-21-22-19(3,4)20(5,6)23-21/h10-16H,7-9H2,1-6H3.
What are the key properties of 2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 314.28 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123374301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).