methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate

C14H19BO4 — CID 140584709

IUPACmethyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CB2OCC(C)(C)CO2)c1
InChIInChI=1S/C14H19BO4/c1-14(2)9-18-15(19-10-14)8-11-5-4-6-12(7-11)13(16)17-3/h4-7H,8-10H2,1-3H3
InChIKeyYFOGYTJVINAOSJ-UHFFFAOYSA-N
MW262.11 g/mol
LogP2.12
Rot. Bonds3

About methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate

methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate (PubChem CID 140584709) has the molecular formula C14H19BO4 and a molecular weight of 262.11 g/mol. Its IUPAC name is methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate
PubChem CID140584709
Molecular FormulaC14H19BO4
Molecular Weight262.11 g/mol
Exact Mass262.14
IUPAC Namemethyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CB2OCC(C)(C)CO2)c1
InChIInChI=1S/C14H19BO4/c1-14(2)9-18-15(19-10-14)8-11-5-4-6-12(7-11)13(16)17-3/h4-7H,8-10H2,1-3H3
InChIKeyYFOGYTJVINAOSJ-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 52.12
H-Bond Donors ≤ 50
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 methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate (CID 140584709) is methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate is COC(=O)c1cccc(CB2OCC(C)(C)CO2)c1.
What is the InChIKey of methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate?
The InChIKey is YFOGYTJVINAOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO4/c1-14(2)9-18-15(19-10-14)8-11-5-4-6-12(7-11)13(16)17-3/h4-7H,8-10H2,1-3H3.
What are the key properties of methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate?
methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate has a molecular weight of 262.11 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)methyl]benzoate is sourced from PubChem (CID 140584709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).