[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid

C13H20BO5P — CID 143329141

IUPAC[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)c1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C13H20BO5P/c1-4-19-20(15,16)12-7-5-11(6-8-12)14-17-9-13(2,3)10-18-14/h5-8H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyVMCRRYGBXCQUMS-UHFFFAOYSA-N
MW298.08 g/mol
LogP1.30
Rot. Bonds4

About [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid

[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid (PubChem CID 143329141) has the molecular formula C13H20BO5P and a molecular weight of 298.08 g/mol. Its IUPAC name is [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid
PubChem CID143329141
Molecular FormulaC13H20BO5P
Molecular Weight298.08 g/mol
Exact Mass298.11
IUPAC Name[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)c1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C13H20BO5P/c1-4-19-20(15,16)12-7-5-11(6-8-12)14-17-9-13(2,3)10-18-14/h5-8H,4,9-10H2,1-3H3,(H,15,16)
InChIKeyVMCRRYGBXCQUMS-UHFFFAOYSA-N
XLogP1.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.08
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid?
The IUPAC name of [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid (CID 143329141) is [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid.
What is the SMILES notation for [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid?
The canonical SMILES for [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid is CCOP(=O)(O)c1ccc(B2OCC(C)(C)CO2)cc1.
What is the InChIKey of [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid?
The InChIKey is VMCRRYGBXCQUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BO5P/c1-4-19-20(15,16)12-7-5-11(6-8-12)14-17-9-13(2,3)10-18-14/h5-8H,4,9-10H2,1-3H3,(H,15,16).
What are the key properties of [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid?
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid has a molecular weight of 298.08 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid is sourced from PubChem (CID 143329141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).