4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane

C17H25BO3 — CID 67249753

IUPAC4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C17H25BO3/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14/h5-8,14H,9-12H2,1-4H3
InChIKeyDMLXOYKSKYTGKQ-UHFFFAOYSA-N
MW288.20 g/mol
LogP2.88
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 67249753) has the molecular formula C17H25BO3 and a molecular weight of 288.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID67249753
Molecular FormulaC17H25BO3
Molecular Weight288.20 g/mol
Exact Mass288.19
IUPAC Name4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C17H25BO3/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14/h5-8,14H,9-12H2,1-4H3
InChIKeyDMLXOYKSKYTGKQ-UHFFFAOYSA-N
XLogP2.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 52.88
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 86717372
N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 71113317
4,4,5,5-tetramethyl-2-[4-[2-(oxan-4-yl)ethenyl]phenyl]-1,3,2-dioxaborolane
CID 175552582
2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
1-ethylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 165341384
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate
CID 56971727
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 69267301
N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 71113316
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
4-(4-methylphenyl)oxane
CID 46222621

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane (CID 67249753) is 4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C3CCOCC3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is DMLXOYKSKYTGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO3/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14/h5-8,14H,9-12H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 288.20 g/mol, XLogP of 2.88, 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-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 67249753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).