5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane

C13H26B2O4 — CID 143777204

IUPAC5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane
SMILESCB1OC(C)(C)C(C)(CCB2OCC(C)(C)CO2)O1
InChIInChI=1S/C13H26B2O4/c1-11(2)9-16-15(17-10-11)8-7-13(5)12(3,4)18-14(6)19-13/h7-10H2,1-6H3
InChIKeyCMJDSKZKZVRCGP-UHFFFAOYSA-N
MW267.97 g/mol
LogP2.64
Rot. Bonds3

About 5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane

5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane (PubChem CID 143777204) has the molecular formula C13H26B2O4 and a molecular weight of 267.97 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane
PubChem CID143777204
Molecular FormulaC13H26B2O4
Molecular Weight267.97 g/mol
Exact Mass268.20
IUPAC Name5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane
SMILESCB1OC(C)(C)C(C)(CCB2OCC(C)(C)CO2)O1
InChIInChI=1S/C13H26B2O4/c1-11(2)9-16-15(17-10-11)8-7-13(5)12(3,4)18-14(6)19-13/h7-10H2,1-6H3
InChIKeyCMJDSKZKZVRCGP-UHFFFAOYSA-N
XLogP2.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.97
LogP ≤ 52.64
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 5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane?
The IUPAC name of 5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane (CID 143777204) is 5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane?
The canonical SMILES for 5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane is CB1OC(C)(C)C(C)(CCB2OCC(C)(C)CO2)O1.
What is the InChIKey of 5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane?
The InChIKey is CMJDSKZKZVRCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26B2O4/c1-11(2)9-16-15(17-10-11)8-7-13(5)12(3,4)18-14(6)19-13/h7-10H2,1-6H3.
What are the key properties of 5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane?
5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane has a molecular weight of 267.97 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 143777204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).