2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane

C13H19BO3 — CID 175441149

IUPAC2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
SMILESCOCCc1cccc(B2OCC(C)(C)O2)c1
InChIInChI=1S/C13H19BO3/c1-13(2)10-16-14(17-13)12-6-4-5-11(9-12)7-8-15-3/h4-6,9H,7-8,10H2,1-3H3
InChIKeyOXVPRIHYFYZBJA-UHFFFAOYSA-N
MW234.10 g/mol
LogP1.40
Rot. Bonds4

About 2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane

2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane (PubChem CID 175441149) has the molecular formula C13H19BO3 and a molecular weight of 234.10 g/mol. Its IUPAC name is 2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
PubChem CID175441149
Molecular FormulaC13H19BO3
Molecular Weight234.10 g/mol
Exact Mass234.14
IUPAC Name2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
SMILESCOCCc1cccc(B2OCC(C)(C)O2)c1
InChIInChI=1S/C13H19BO3/c1-13(2)10-16-14(17-13)12-6-4-5-11(9-12)7-8-15-3/h4-6,9H,7-8,10H2,1-3H3
InChIKeyOXVPRIHYFYZBJA-UHFFFAOYSA-N
XLogP1.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 51.40
H-Bond Donors ≤ 50
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-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane (CID 175441149) is 2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane is COCCc1cccc(B2OCC(C)(C)O2)c1.
What is the InChIKey of 2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane?
The InChIKey is OXVPRIHYFYZBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO3/c1-13(2)10-16-14(17-13)12-6-4-5-11(9-12)7-8-15-3/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane?
2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane has a molecular weight of 234.10 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 175441149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).