4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane

C13H27BO2 — CID 125458188

IUPAC4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane
SMILESC[C@@H](CB1OC(C)(C)C(C)(C)O1)C(C)(C)C
InChIInChI=1S/C13H27BO2/c1-10(11(2,3)4)9-14-15-12(5,6)13(7,8)16-14/h10H,9H2,1-8H3/t10-/m0/s1
InChIKeyUTVFPBPKZWQYIW-JTQLQIEISA-N
MW226.17 g/mol
LogP3.76
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane (PubChem CID 125458188) has the molecular formula C13H27BO2 and a molecular weight of 226.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane
PubChem CID125458188
Molecular FormulaC13H27BO2
Molecular Weight226.17 g/mol
Exact Mass226.21
IUPAC Name4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane
SMILESC[C@@H](CB1OC(C)(C)C(C)(C)O1)C(C)(C)C
InChIInChI=1S/C13H27BO2/c1-10(11(2,3)4)9-14-15-12(5,6)13(7,8)16-14/h10H,9H2,1-8H3/t10-/m0/s1
InChIKeyUTVFPBPKZWQYIW-JTQLQIEISA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 53.76
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

2-(3,3-Dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15259989
2-Butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 2773615
2-Isopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 12727711
2-(2,2-Dimethylcyclopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66633769
Tert-butylboronic acid pinacol ester
CID 3301663
2-Ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10942698
4,4,5,5-Tetramethyl-2-(2-methylpropyl)-1,3,2-dioxaborolane
CID 13491253
4,4,5,5-Tetramethyl-2-(3-methylbutan-2-yl)-1,3,2-dioxaborolane
CID 86014281
2-(Cyclopropylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101544409
4,4,5,5-Tetramethyl-2-propyl-1,3,2-dioxaborolane
CID 10103569
rac-4,4,5,5-tetramethyl-2-[(1R,2R)-2-methylcyclopropyl]-1,3,2-dioxaborolane
CID 67008889
4,4,5,5-Tetramethyl-2-[(2-methylpropan-2-yl)oxy]-1,3,2-dioxaborolane
CID 20645757

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane (CID 125458188) is 4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane is C[C@@H](CB1OC(C)(C)C(C)(C)O1)C(C)(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane?
The InChIKey is UTVFPBPKZWQYIW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H27BO2/c1-10(11(2,3)4)9-14-15-12(5,6)13(7,8)16-14/h10H,9H2,1-8H3/t10-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane has a molecular weight of 226.17 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(2S)-2,3,3-trimethylbutyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 125458188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).