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

C19H38B2O4 — CID 90738803

IUPAC2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCC(C)(C)CCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C19H38B2O4/c1-11-12-15(2,3)13-14-19(10)18(8,9)24-21(25-19)20-22-16(4,5)17(6,7)23-20/h11-14H2,1-10H3
InChIKeyYNUUJWGMALBLQA-UHFFFAOYSA-N
MW352.13 g/mol
LogP4.84
Rot. Bonds6

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

2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 90738803) has the molecular formula C19H38B2O4 and a molecular weight of 352.13 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID90738803
Molecular FormulaC19H38B2O4
Molecular Weight352.13 g/mol
Exact Mass352.30
IUPAC Name2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCC(C)(C)CCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C19H38B2O4/c1-11-12-15(2,3)13-14-19(10)18(8,9)24-21(25-19)20-22-16(4,5)17(6,7)23-20/h11-14H2,1-10H3
InChIKeyYNUUJWGMALBLQA-UHFFFAOYSA-N
XLogP4.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 90738803) is 2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCC(C)(C)CCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YNUUJWGMALBLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38B2O4/c1-11-12-15(2,3)13-14-19(10)18(8,9)24-21(25-19)20-22-16(4,5)17(6,7)23-20/h11-14H2,1-10H3.
What are the key properties of 2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 352.13 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylhexyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 90738803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).