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

C16H23BO4 — CID 86222923

IUPAC[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO4/c1-11-8-7-9-13(10-19-12(2)18)14(11)17-20-15(3,4)16(5,6)21-17/h7-9H,10H2,1-6H3
InChIKeyFTPUNPSIOIOENE-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.36
Rot. Bonds3

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

[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (PubChem CID 86222923) has the molecular formula C16H23BO4 and a molecular weight of 290.17 g/mol. Its IUPAC name is [3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
PubChem CID86222923
Molecular FormulaC16H23BO4
Molecular Weight290.17 g/mol
Exact Mass290.17
IUPAC Name[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO4/c1-11-8-7-9-13(10-19-12(2)18)14(11)17-20-15(3,4)16(5,6)21-17/h7-9H,10H2,1-6H3
InChIKeyFTPUNPSIOIOENE-UHFFFAOYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl carbamate
CID 175348073
ethane;(2-methylphenyl)methyl acetate
CID 143177732
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
CID 153012933
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate
CID 162387085
2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate
CID 175894722
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
[5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 140925901
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazol-5-yl]ethyl acetate
CID 154063548
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
(2-methyl-1H-benzimidazol-4-yl)methyl acetate
CID 58897321

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
The IUPAC name of [3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (CID 86222923) is [3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
The canonical SMILES for [3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is CC(=O)OCc1cccc(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
The InChIKey is FTPUNPSIOIOENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO4/c1-11-8-7-9-13(10-19-12(2)18)14(11)17-20-15(3,4)16(5,6)21-17/h7-9H,10H2,1-6H3.
What are the key properties of [3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate has a molecular weight of 290.17 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 86222923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).