ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C19H29BO4 — CID 170816995

IUPACethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1C
InChIInChI=1S/C19H29BO4/c1-8-22-17(21)12-16(15-10-9-13(2)11-14(15)3)20-23-18(4,5)19(6,7)24-20/h9-11,16H,8,12H2,1-7H3
InChIKeyMNZDFEMEKQSKJL-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.97
Rot. Bonds5

About ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816995) has the molecular formula C19H29BO4 and a molecular weight of 332.25 g/mol. Its IUPAC name is ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816995
Molecular FormulaC19H29BO4
Molecular Weight332.25 g/mol
Exact Mass332.22
IUPAC Nameethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1C
InChIInChI=1S/C19H29BO4/c1-8-22-17(21)12-16(15-10-9-13(2)11-14(15)3)20-23-18(4,5)19(6,7)24-20/h9-11,16H,8,12H2,1-7H3
InChIKeyMNZDFEMEKQSKJL-UHFFFAOYSA-N
XLogP3.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.97
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-(2-methoxy-4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816799
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762
ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
ethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816880
ethyl 3-(2,3-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816925
ethyl 3-(2-amino-3,5-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816730
ethyl 3-(2,6-difluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817159
ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816848
methyl 3-(2-methoxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816204
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816165
ethyl 3-(2-bromo-5-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816984
ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816926

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816995) is ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1C.
What is the InChIKey of ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is MNZDFEMEKQSKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BO4/c1-8-22-17(21)12-16(15-10-9-13(2)11-14(15)3)20-23-18(4,5)19(6,7)24-20/h9-11,16H,8,12H2,1-7H3.
What are the key properties of ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 332.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).