[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate

C14H19BO4 — CID 2774004

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C14H19BO4/c1-10(16)17-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
InChIKeyKHBAJCWEQNVCSN-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.91
Rot. Bonds2

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

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate (PubChem CID 2774004) has the molecular formula C14H19BO4 and a molecular weight of 262.11 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
PubChem CID2774004
Molecular FormulaC14H19BO4
Molecular Weight262.11 g/mol
Exact Mass262.14
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C14H19BO4/c1-10(16)17-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
InChIKeyKHBAJCWEQNVCSN-UHFFFAOYSA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate (CID 2774004) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate is CC(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
The InChIKey is KHBAJCWEQNVCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO4/c1-10(16)17-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate has a molecular weight of 262.11 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate is sourced from PubChem (CID 2774004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).