4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane

C14H27BO3 — CID 100960977

IUPAC4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane
SMILESCC1CCCC(C(C)B2OC(C)(C)C(C)(C)O2)O1
InChIInChI=1S/C14H27BO3/c1-10-8-7-9-12(16-10)11(2)15-17-13(3,4)14(5,6)18-15/h10-12H,7-9H2,1-6H3
InChIKeyVXHRWXZPEKPQGX-UHFFFAOYSA-N
MW254.18 g/mol
LogP3.43
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane (PubChem CID 100960977) has the molecular formula C14H27BO3 and a molecular weight of 254.18 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane
PubChem CID100960977
Molecular FormulaC14H27BO3
Molecular Weight254.18 g/mol
Exact Mass254.21
IUPAC Name4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane
SMILESCC1CCCC(C(C)B2OC(C)(C)C(C)(C)O2)O1
InChIInChI=1S/C14H27BO3/c1-10-8-7-9-12(16-10)11(2)15-17-13(3,4)14(5,6)18-15/h10-12H,7-9H2,1-6H3
InChIKeyVXHRWXZPEKPQGX-UHFFFAOYSA-N
XLogP3.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-(oxan-4-yl)-1,3,2-dioxaborolane
CID 42614649
4,4,5,5-Tetramethyl-2-(oxan-2-yl)-1,3,2-dioxaborolane
CID 89463438
2-(2,6-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166000398
4,4,5,5-Tetramethyl-2-(tetrahydro-2H-pyran-3-yl)-1,3,2-dioxaborolane
CID 45787285
4,4,5,5-tetramethyl-2-[(1R)-1-(oxan-4-yl)hexyl]-1,3,2-dioxaborolane
CID 146168888
2-(2-Butyltetrahydrofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163408167
2-[(2S)-2-butyloxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164670972
4,4,5,5-Tetramethyl-2-[8-[(2-methylpropan-2-yl)oxy]octyl]-1,3,2-dioxaborolane
CID 164681010
2-(2,2-Dimethyloxan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58466142
2-(4-Methoxycycloheptyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174378772
4,4,5,5-Tetramethyl-2-[(oxan-2-yl)methyl]-1,3,2-dioxaborolane
CID 10656823
2-[(R)-iodo-[(2S)-oxan-2-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10760417

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane (CID 100960977) is 4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane is CC1CCCC(C(C)B2OC(C)(C)C(C)(C)O2)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane?
The InChIKey is VXHRWXZPEKPQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BO3/c1-10-8-7-9-12(16-10)11(2)15-17-13(3,4)14(5,6)18-15/h10-12H,7-9H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane has a molecular weight of 254.18 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[1-(6-methyloxan-2-yl)ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 100960977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).