methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate

C19H29BO4 — CID 170816165

IUPACmethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H29BO4/c1-12-9-13(2)17(14(3)10-12)15(11-16(21)22-8)20-23-18(4,5)19(6,7)24-20/h9-10,15H,11H2,1-8H3
InChIKeyAKXAFIAWTSMOBN-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.89
Rot. Bonds4

About methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate

methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate (PubChem CID 170816165) has the molecular formula C19H29BO4 and a molecular weight of 332.25 g/mol. Its IUPAC name is methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
PubChem CID170816165
Molecular FormulaC19H29BO4
Molecular Weight332.25 g/mol
Exact Mass332.22
IUPAC Namemethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H29BO4/c1-12-9-13(2)17(14(3)10-12)15(11-16(21)22-8)20-23-18(4,5)19(6,7)24-20/h9-10,15H,11H2,1-8H3
InChIKeyAKXAFIAWTSMOBN-UHFFFAOYSA-N
XLogP3.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.89
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

ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762
methyl 3-(2-methoxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816204
methyl 3-(2,6-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816355
ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816995
methyl 3-(4,6-dichloropyrimidin-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816673
methyl 3-(4-chloro-3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816343
methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816469
methyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816284
methyl 3-(3-fluoro-2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816341
methyl 3-(2-bromo-6-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816356
methyl 3-(4-bromo-2-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816177
methyl 3-(4-bromo-2-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816357

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate?
The IUPAC name of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate (CID 170816165) is methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate.
What is the SMILES notation for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate?
The canonical SMILES for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate?
The InChIKey is AKXAFIAWTSMOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BO4/c1-12-9-13(2)17(14(3)10-12)15(11-16(21)22-8)20-23-18(4,5)19(6,7)24-20/h9-10,15H,11H2,1-8H3.
What are the key properties of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate?
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate has a molecular weight of 332.25 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate is sourced from PubChem (CID 170816165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).