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

C15H21BO5 — CID 2773975

IUPAC[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OC(C)=O
InChIInChI=1S/C15H21BO5/c1-10(17)19-12-8-7-11(9-13(12)18-6)16-20-14(2,3)15(4,5)21-16/h7-9H,1-6H3
InChIKeySQWMSVLBTLTANH-UHFFFAOYSA-N
MW292.14 g/mol
LogP1.92
Rot. Bonds3

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

[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate (PubChem CID 2773975) has the molecular formula C15H21BO5 and a molecular weight of 292.14 g/mol. Its IUPAC name is [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
PubChem CID2773975
Molecular FormulaC15H21BO5
Molecular Weight292.14 g/mol
Exact Mass292.15
IUPAC Name[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OC(C)=O
InChIInChI=1S/C15H21BO5/c1-10(17)19-12-8-7-11(9-13(12)18-6)16-20-14(2,3)15(4,5)21-16/h7-9H,1-6H3
InChIKeySQWMSVLBTLTANH-UHFFFAOYSA-N
XLogP1.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
The IUPAC name of [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate (CID 2773975) is [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
The canonical SMILES for [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
The InChIKey is SQWMSVLBTLTANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO5/c1-10(17)19-12-8-7-11(9-13(12)18-6)16-20-14(2,3)15(4,5)21-16/h7-9H,1-6H3.
What are the key properties of [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate?
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate has a molecular weight of 292.14 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate is sourced from PubChem (CID 2773975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).