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

C14H21BO3 — CID 86222897

IUPAC[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCc1cc(CO)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H21BO3/c1-10-6-11(9-16)8-12(7-10)15-17-13(2,3)14(4,5)18-15/h6-8,16H,9H2,1-5H3
InChIKeyDHMSQZHEQIAFGF-UHFFFAOYSA-N
MW248.13 g/mol
LogP1.79
Rot. Bonds2

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

[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (PubChem CID 86222897) has the molecular formula C14H21BO3 and a molecular weight of 248.13 g/mol. Its IUPAC name is [3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
PubChem CID86222897
Molecular FormulaC14H21BO3
Molecular Weight248.13 g/mol
Exact Mass248.16
IUPAC Name[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCc1cc(CO)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H21BO3/c1-10-6-11(9-16)8-12(7-10)15-17-13(2,3)14(4,5)18-15/h6-8,16H,9H2,1-5H3
InChIKeyDHMSQZHEQIAFGF-UHFFFAOYSA-N
XLogP1.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 51.79
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

3-Methylbenzyl alcohol
CID 11476
3,5-Dimethylbenzyl alcohol
CID 33706
1,3-Benzenedimethanol
CID 69374
(+-)-2-Phenyl-1,2-propanediol
CID 97867
2-(3-Tolyl)-2-propanol
CID 255195
[3-(Hydroxymethyl)phenyl]boronic acid
CID 2734662
4-(Hydroxymethyl)benzeneboronic acid pinacol ester
CID 11402050
2-(Hydroxymethyl)phenylboronic Acid
CID 4374262
5-Methyl-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 11845749
(R)-1-(m-Tolyl)ethanol
CID 7015155
1-(3-Methylphenyl)ethanol
CID 110952
2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The IUPAC name of [3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (CID 86222897) is [3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.
What is the SMILES notation for [3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The canonical SMILES for [3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is Cc1cc(CO)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of [3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The InChIKey is DHMSQZHEQIAFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO3/c1-10-6-11(9-16)8-12(7-10)15-17-13(2,3)14(4,5)18-15/h6-8,16H,9H2,1-5H3.
What are the key properties of [3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol has a molecular weight of 248.13 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is sourced from PubChem (CID 86222897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).