2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane

C21H42B2O4 — CID 174087037

IUPAC2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane
SMILESCCCCCB1OC(C)(C)C(C)(CCC2(C)OB(C(C)(C)C)OC2(C)C)O1
InChIInChI=1S/C21H42B2O4/c1-11-12-13-16-22-24-18(5,6)20(9,26-22)14-15-21(10)19(7,8)25-23(27-21)17(2,3)4/h11-16H2,1-10H3
InChIKeyQZBZJEVGNBDKDQ-UHFFFAOYSA-N
MW380.19 g/mol
LogP5.90
Rot. Bonds7

About 2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane

2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane (PubChem CID 174087037) has the molecular formula C21H42B2O4 and a molecular weight of 380.19 g/mol. Its IUPAC name is 2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane
PubChem CID174087037
Molecular FormulaC21H42B2O4
Molecular Weight380.19 g/mol
Exact Mass380.33
IUPAC Name2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane
SMILESCCCCCB1OC(C)(C)C(C)(CCC2(C)OB(C(C)(C)C)OC2(C)C)O1
InChIInChI=1S/C21H42B2O4/c1-11-12-13-16-22-24-18(5,6)20(9,26-22)14-15-21(10)19(7,8)25-23(27-21)17(2,3)4/h11-16H2,1-10H3
InChIKeyQZBZJEVGNBDKDQ-UHFFFAOYSA-N
XLogP5.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.19
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane (CID 174087037) is 2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane is CCCCCB1OC(C)(C)C(C)(CCC2(C)OB(C(C)(C)C)OC2(C)C)O1.
What is the InChIKey of 2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane?
The InChIKey is QZBZJEVGNBDKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42B2O4/c1-11-12-13-16-22-24-18(5,6)20(9,26-22)14-15-21(10)19(7,8)25-23(27-21)17(2,3)4/h11-16H2,1-10H3.
What are the key properties of 2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane?
2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane has a molecular weight of 380.19 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4,5-trimethyl-5-[2-(4,5,5-trimethyl-2-pentyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 174087037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).