3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid

C18H27BO5 — CID 151600251

IUPAC3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid
SMILESCCOc1cc(B2CC(C)(C)C(C)(C)O2)ccc1OCCC(=O)O
InChIInChI=1S/C18H27BO5/c1-6-22-15-11-13(7-8-14(15)23-10-9-16(20)21)19-12-17(2,3)18(4,5)24-19/h7-8,11H,6,9-10,12H2,1-5H3,(H,20,21)
InChIKeyQKIMFTKXCSKYIY-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.97
Rot. Bonds7

About 3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid

3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid (PubChem CID 151600251) has the molecular formula C18H27BO5 and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid
PubChem CID151600251
Molecular FormulaC18H27BO5
Molecular Weight334.22 g/mol
Exact Mass334.20
IUPAC Name3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid
SMILESCCOc1cc(B2CC(C)(C)C(C)(C)O2)ccc1OCCC(=O)O
InChIInChI=1S/C18H27BO5/c1-6-22-15-11-13(7-8-14(15)23-10-9-16(20)21)19-12-17(2,3)18(4,5)24-19/h7-8,11H,6,9-10,12H2,1-5H3,(H,20,21)
InChIKeyQKIMFTKXCSKYIY-UHFFFAOYSA-N
XLogP2.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid?
The IUPAC name of 3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid (CID 151600251) is 3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid?
The canonical SMILES for 3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid is CCOc1cc(B2CC(C)(C)C(C)(C)O2)ccc1OCCC(=O)O.
What is the InChIKey of 3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid?
The InChIKey is QKIMFTKXCSKYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO5/c1-6-22-15-11-13(7-8-14(15)23-10-9-16(20)21)19-12-17(2,3)18(4,5)24-19/h7-8,11H,6,9-10,12H2,1-5H3,(H,20,21).
What are the key properties of 3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid?
3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid has a molecular weight of 334.22 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-4-(4,4,5,5-tetramethyloxaborolan-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 151600251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).