4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane

C21H35BO2 — CID 150064659

IUPAC4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCCCCc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H35BO2/c1-7-8-9-10-11-12-13-18-15-14-17(2)19(16-18)22-23-20(3,4)21(5,6)24-22/h14-16H,7-13H2,1-6H3
InChIKeyDOAFGLMIDLOWNA-UHFFFAOYSA-N
MW330.32 g/mol
LogP5.20
Rot. Bonds8

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

4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane (PubChem CID 150064659) has the molecular formula C21H35BO2 and a molecular weight of 330.32 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
PubChem CID150064659
Molecular FormulaC21H35BO2
Molecular Weight330.32 g/mol
Exact Mass330.27
IUPAC Name4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCCCCc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H35BO2/c1-7-8-9-10-11-12-13-18-15-14-17(2)19(16-18)22-23-20(3,4)21(5,6)24-22/h14-16H,7-13H2,1-6H3
InChIKeyDOAFGLMIDLOWNA-UHFFFAOYSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.32
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123531502
2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90270791
2-[5-(ethoxymethyl)-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143517974
1,2-dimethyl-4-octylbenzene
CID 14044616
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71446323
4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
CID 67952902
CID 175900742
CID 175900742
4-heptyl-2-methylaniline
CID 23348805
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
CID 20659544
2-[4-dodecyl-5-[3-dodecyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102195181
2-(3-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11313863

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane (CID 150064659) is 4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane is CCCCCCCCc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane?
The InChIKey is DOAFGLMIDLOWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BO2/c1-7-8-9-10-11-12-13-18-15-14-17(2)19(16-18)22-23-20(3,4)21(5,6)24-22/h14-16H,7-13H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane has a molecular weight of 330.32 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 150064659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).