methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C16H23BO4 — CID 71039272

IUPACmethyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCc1c(B2OC(C)(C)C(C)(C)O2)cccc1C(=O)OC
InChIInChI=1S/C16H23BO4/c1-7-11-12(14(18)19-6)9-8-10-13(11)17-20-15(2,3)16(4,5)21-17/h8-10H,7H2,1-6H3
InChIKeyAVMPHQBFMIXERA-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 71039272) has the molecular formula C16H23BO4 and a molecular weight of 290.17 g/mol. Its IUPAC name is methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID71039272
Molecular FormulaC16H23BO4
Molecular Weight290.17 g/mol
Exact Mass290.17
IUPAC Namemethyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCc1c(B2OC(C)(C)C(C)(C)O2)cccc1C(=O)OC
InChIInChI=1S/C16H23BO4/c1-7-11-12(14(18)19-6)9-8-10-13(11)17-20-15(2,3)16(4,5)21-17/h8-10H,7H2,1-6H3
InChIKeyAVMPHQBFMIXERA-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 22171326
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 123891792
4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 123952766
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101466332
methyl 4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate
CID 75486824
methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170801741
methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142313896

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 71039272) is methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCc1c(B2OC(C)(C)C(C)(C)O2)cccc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is AVMPHQBFMIXERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO4/c1-7-11-12(14(18)19-6)9-8-10-13(11)17-20-15(2,3)16(4,5)21-17/h8-10H,7H2,1-6H3.
What are the key properties of methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 290.17 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 71039272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).