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

C16H25BO2 — CID 57416215

IUPAC4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane
SMILESCc1cccc([C@@H](C)CB2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H25BO2/c1-12-8-7-9-14(10-12)13(2)11-17-18-15(3,4)16(5,6)19-17/h7-10,13H,11H2,1-6H3/t13-/m0/s1
InChIKeyIPLAAEUWGDFHAB-ZDUSSCGKSA-N
MW260.19 g/mol
LogP4.19
Rot. Bonds3

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

4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane (PubChem CID 57416215) has the molecular formula C16H25BO2 and a molecular weight of 260.19 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane
PubChem CID57416215
Molecular FormulaC16H25BO2
Molecular Weight260.19 g/mol
Exact Mass260.19
IUPAC Name4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane
SMILESCc1cccc([C@@H](C)CB2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H25BO2/c1-12-8-7-9-14(10-12)13(2)11-17-18-15(3,4)16(5,6)19-17/h7-10,13H,11H2,1-6H3/t13-/m0/s1
InChIKeyIPLAAEUWGDFHAB-ZDUSSCGKSA-N
XLogP4.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 54.19
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-[2-(6-methoxynaphthalen-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174747907
2-(3-methylphenyl)propan-1-ol
CID 21478686
1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
4-(3-methylphenyl)pentan-2-amine
CID 64719404
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene
CID 79019345
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
CID 142381961
CID 142381961

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane (CID 57416215) is 4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane is Cc1cccc([C@@H](C)CB2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane?
The InChIKey is IPLAAEUWGDFHAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25BO2/c1-12-8-7-9-14(10-12)13(2)11-17-18-15(3,4)16(5,6)19-17/h7-10,13H,11H2,1-6H3/t13-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(2S)-2-(3-methylphenyl)propyl]-1,3,2-dioxaborolane has a molecular weight of 260.19 g/mol, XLogP of 4.19, 3 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-methylphenyl)propyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 57416215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).