2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

C16H25BO3 — CID 67466689

IUPAC2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
SMILESCc1ccc(C(C)(C)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BO3/c1-11-8-9-12(14(2,3)18)10-13(11)17-19-15(4,5)16(6,7)20-17/h8-10,18H,1-7H3
InChIKeyMJKWTZQFRNRPFJ-UHFFFAOYSA-N
MW276.19 g/mol
LogP2.52
Rot. Bonds2

About 2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol (PubChem CID 67466689) has the molecular formula C16H25BO3 and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
PubChem CID67466689
Molecular FormulaC16H25BO3
Molecular Weight276.19 g/mol
Exact Mass276.19
IUPAC Name2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
SMILESCc1ccc(C(C)(C)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BO3/c1-11-8-9-12(14(2,3)18)10-13(11)17-19-15(4,5)16(6,7)20-17/h8-10,18H,1-7H3
InChIKeyMJKWTZQFRNRPFJ-UHFFFAOYSA-N
XLogP2.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-Phenylbutan-2-ol
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CID 74816
2-Phenyl-pentan-2-ol
CID 138214
3-Phenylpentan-3-ol
CID 238511
Gossonorol
CID 185199

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The IUPAC name of 2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol (CID 67466689) is 2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The canonical SMILES for 2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol is Cc1ccc(C(C)(C)O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The InChIKey is MJKWTZQFRNRPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO3/c1-11-8-9-12(14(2,3)18)10-13(11)17-19-15(4,5)16(6,7)20-17/h8-10,18H,1-7H3.
What are the key properties of 2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol has a molecular weight of 276.19 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol is sourced from PubChem (CID 67466689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).