4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane

C12H24B2O2 — CID 123930246

IUPAC4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane
SMILESCC1CB(B2CC(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C12H24B2O2/c1-9-7-13(15-11(9,3)4)14-8-10(2)12(5,6)16-14/h9-10H,7-8H2,1-6H3
InChIKeyXCQGYOGOPZHSJF-UHFFFAOYSA-N
MW221.95 g/mol
LogP2.94
Rot. Bonds1

About 4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane

4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane (PubChem CID 123930246) has the molecular formula C12H24B2O2 and a molecular weight of 221.95 g/mol. Its IUPAC name is 4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane.

Molecular Properties

Compound Name4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane
PubChem CID123930246
Molecular FormulaC12H24B2O2
Molecular Weight221.95 g/mol
Exact Mass222.20
IUPAC Name4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane
SMILESCC1CB(B2CC(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C12H24B2O2/c1-9-7-13(15-11(9,3)4)14-8-10(2)12(5,6)16-14/h9-10H,7-8H2,1-6H3
InChIKeyXCQGYOGOPZHSJF-UHFFFAOYSA-N
XLogP2.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.95
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5-trimethyl-2-(2-methylpropyl)-1,3,2-dioxaborinane
CID 123437819
(2S)-1,1,2-trimethylcyclopropane
CID 25022262
3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane
CID 102278370
4,4,5,6,6-pentamethyl-1,3-dioxane
CID 122415406
(2R)-1-fluoro-1,2-dimethylcyclopropane
CID 147738297
CID 162401464
CID 162401464
azane;1,1,2-trimethylcyclopropane;hydrochloride
CID 174915163
2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
CID 143480328
2,4,4,6-tetramethyl-1,3,2-dioxaborinane
CID 537474
CID 59457696
CID 59457696
(2S)-1,1,2-trimethylcyclobutane
CID 59954523
(3R)-2,2-dimethyloxolan-3-ol
CID 13327311

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane?
The IUPAC name of 4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane (CID 123930246) is 4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane.
What is the SMILES notation for 4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane?
The canonical SMILES for 4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane is CC1CB(B2CC(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane?
The InChIKey is XCQGYOGOPZHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O2/c1-9-7-13(15-11(9,3)4)14-8-10(2)12(5,6)16-14/h9-10H,7-8H2,1-6H3.
What are the key properties of 4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane?
4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane has a molecular weight of 221.95 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane is sourced from PubChem (CID 123930246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).