4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane

C19H36B2O4 — CID 154713102

IUPAC4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2(B3OC(C)(C)C(C)(C)O3)CCCCCC2)OC1(C)C
InChIInChI=1S/C19H36B2O4/c1-15(2)16(3,4)23-20(22-15)19(13-11-9-10-12-14-19)21-24-17(5,6)18(7,8)25-21/h9-14H2,1-8H3
InChIKeyRLGAIENFPLAWPI-UHFFFAOYSA-N
MW350.12 g/mol
LogP4.80
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane (PubChem CID 154713102) has the molecular formula C19H36B2O4 and a molecular weight of 350.12 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane
PubChem CID154713102
Molecular FormulaC19H36B2O4
Molecular Weight350.12 g/mol
Exact Mass350.28
IUPAC Name4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2(B3OC(C)(C)C(C)(C)O3)CCCCCC2)OC1(C)C
InChIInChI=1S/C19H36B2O4/c1-15(2)16(3,4)23-20(22-15)19(13-11-9-10-12-14-19)21-24-17(5,6)18(7,8)25-21/h9-14H2,1-8H3
InChIKeyRLGAIENFPLAWPI-UHFFFAOYSA-N
XLogP4.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.12
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexane
CID 76001522
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]-1,3,2-dioxaborolane
CID 141527671
4,4,5,5-Tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-diynyl]-1,3,2-dioxaborolane
CID 12148165
4,4,5,5-Tetramethyl-2-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-1,8-diynyl]-1,3,2-dioxaborolane
CID 12171996
4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane
CID 13465330
2,2'-(Octane-1,2-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 54598013
4,4,5,5-tetramethyl-2-[(2S)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octan-2-yl]-1,3,2-dioxaborolane
CID 60200378
ZINC bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)
CID 86231835
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]-1,3,2-dioxaborolane
CID 101048143
4,4,5,5-Tetramethyl-2-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]pentan-3-yl]-1,3,2-dioxaborolane
CID 101505485
2-[(2R)-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101897824
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decan-2-yl]-1,3,2-dioxaborolane
CID 134904257

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane (CID 154713102) is 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane is CC1(C)OB(C2(B3OC(C)(C)C(C)(C)O3)CCCCCC2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane?
The InChIKey is RLGAIENFPLAWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36B2O4/c1-15(2)16(3,4)23-20(22-15)19(13-11-9-10-12-14-19)21-24-17(5,6)18(7,8)25-21/h9-14H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane has a molecular weight of 350.12 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 154713102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).