2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H35BO2 — CID 162415560

IUPAC2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)CC(C)(CCc1ccccc1)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H35BO2/c1-17(2)15-21(7,14-13-18-11-9-8-10-12-18)16-22-23-19(3,4)20(5,6)24-22/h8-12,17H,13-16H2,1-7H3
InChIKeyITDFFBZNQVUTID-UHFFFAOYSA-N
MW330.32 g/mol
LogP5.76
Rot. Bonds7

About 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162415560) has the molecular formula C21H35BO2 and a molecular weight of 330.32 g/mol. Its IUPAC name is 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162415560
Molecular FormulaC21H35BO2
Molecular Weight330.32 g/mol
Exact Mass330.27
IUPAC Name2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)CC(C)(CCc1ccccc1)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H35BO2/c1-17(2)15-21(7,14-13-18-11-9-8-10-12-18)16-22-23-19(3,4)20(5,6)24-22/h8-12,17H,13-16H2,1-7H3
InChIKeyITDFFBZNQVUTID-UHFFFAOYSA-N
XLogP5.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.32
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

3,5-dimethyl-1-phenylhexan-3-ol
CID 12643765
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile
CID 146168343
(5-bromo-3,3-dimethylhexyl)benzene
CID 64718338
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 122371474
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
(2R)-4-methyl-6-phenylhexane-2,4-diamine
CID 70295340
deuterio-phenyl-(2-phenylethyl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]silane
CID 166636950
(R)-N-[(1S)-1,3-diphenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2-methylpropane-2-sulfinamide
CID 71812840
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
(E,4S)-6-methyl-4-(2-phenylethyl)hept-2-en-4-ol
CID 154719951

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162415560) is 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)CC(C)(CCc1ccccc1)CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ITDFFBZNQVUTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BO2/c1-17(2)15-21(7,14-13-18-11-9-8-10-12-18)16-22-23-19(3,4)20(5,6)24-22/h8-12,17H,13-16H2,1-7H3.
What are the key properties of 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 330.32 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethyl-2-(2-phenylethyl)pentyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162415560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).