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

C20H33BO3 — CID 130161708

IUPAC4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H33BO3/c1-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)21-23-19(2,3)20(4,5)24-21/h12-15H,6-11,16H2,1-5H3
InChIKeyRQGLTCAKEHBPKR-UHFFFAOYSA-N
MW332.29 g/mol
LogP4.73
Rot. Bonds9

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

4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 130161708) has the molecular formula C20H33BO3 and a molecular weight of 332.29 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
PubChem CID130161708
Molecular FormulaC20H33BO3
Molecular Weight332.29 g/mol
Exact Mass332.25
IUPAC Name4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H33BO3/c1-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)21-23-19(2,3)20(4,5)24-21/h12-15H,6-11,16H2,1-5H3
InChIKeyRQGLTCAKEHBPKR-UHFFFAOYSA-N
XLogP4.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.73
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'}

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Related Compounds

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
CID 142390817
1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one
CID 58473716
2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158403225
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
3-pentoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 79662779
1,4-dipentoxybenzene
CID 18314717
2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58789473
2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102216227
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69080329

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane (CID 130161708) is 4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane is CCCCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is RQGLTCAKEHBPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BO3/c1-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)21-23-19(2,3)20(4,5)24-21/h12-15H,6-11,16H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 332.29 g/mol, XLogP of 4.73, 9 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-octoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 130161708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).