2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H24BO3+ — CID 58940077

IUPAC2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[CH2+]OCCCC(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H24BO3/c1-10(8-7-9-14-6)13-15-11(2,3)12(4,5)16-13/h10H,6-9H2,1-5H3/q+1
InChIKeyJLKOCMQZRCYPGM-UHFFFAOYSA-N
MW227.13 g/mol
LogP3.06
Rot. Bonds5

About 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 58940077) has the molecular formula C12H24BO3+ and a molecular weight of 227.13 g/mol. Its IUPAC name is 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID58940077
Molecular FormulaC12H24BO3+
Molecular Weight227.13 g/mol
Exact Mass227.18
IUPAC Name2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[CH2+]OCCCC(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H24BO3/c1-10(8-7-9-14-6)13-15-11(2,3)12(4,5)16-13/h10H,6-9H2,1-5H3/q+1
InChIKeyJLKOCMQZRCYPGM-UHFFFAOYSA-N
XLogP3.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Tert-butoxy)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101365439
4,4,5,5-Tetramethyl-2-(oxolan-3-yl)-1,3,2-dioxaborolane
CID 11148297
4,4,5,5-Tetramethyl-2-(oxolan-2-yl)-1,3,2-dioxaborolane
CID 11367616
2-(3-Methoxyprop-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 12174057
2-(3-Methoxypropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 21057643
4,4,5,5-Tetramethyl-2-(oxan-4-yl)-1,3,2-dioxaborolane
CID 42614649
4,4,5,5-Tetramethyl-2-[(oxan-4-yl)methyl]-1,3,2-dioxaborolane
CID 145926783
rac-2-((1R,2R)-2-(methoxymethyl)cyclopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67413514
2-(2-Methoxyethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72221144
4,4,5,5-Tetramethyl-2-(oxetan-3-yl)-1,3,2-dioxaborolane
CID 84223807
4,4,5,5-Tetramethyl-2-(oxan-2-yl)-1,3,2-dioxaborolane
CID 89463438
2-(3-Ethoxypropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90319033

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 58940077) is 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [CH2+]OCCCC(C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JLKOCMQZRCYPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BO3/c1-10(8-7-9-14-6)13-15-11(2,3)12(4,5)16-13/h10H,6-9H2,1-5H3/q+1.
What are the key properties of 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 227.13 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxypentan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 58940077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).