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

C16H23BO4 — CID 67119347

IUPAC2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
SMILESCc1cc(C(C)C(=O)O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO4/c1-10-9-12(11(2)14(18)19)7-8-13(10)17-20-15(3,4)16(5,6)21-17/h7-9,11H,1-6H3,(H,18,19)
InChIKeyHTHRNRBHJCDARZ-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.48
Rot. Bonds3

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

2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid (PubChem CID 67119347) has the molecular formula C16H23BO4 and a molecular weight of 290.17 g/mol. Its IUPAC name is 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
PubChem CID67119347
Molecular FormulaC16H23BO4
Molecular Weight290.17 g/mol
Exact Mass290.17
IUPAC Name2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
SMILESCc1cc(C(C)C(=O)O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO4/c1-10-9-12(11(2)14(18)19)7-8-13(10)17-20-15(3,4)16(5,6)21-17/h7-9,11H,1-6H3,(H,18,19)
InChIKeyHTHRNRBHJCDARZ-UHFFFAOYSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid (CID 67119347) is 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid is Cc1cc(C(C)C(=O)O)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
The InChIKey is HTHRNRBHJCDARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO4/c1-10-9-12(11(2)14(18)19)7-8-13(10)17-20-15(3,4)16(5,6)21-17/h7-9,11H,1-6H3,(H,18,19).
What are the key properties of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid has a molecular weight of 290.17 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 67119347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).