deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C15H21BO3 — CID 123891792

IUPACdeuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILES[2H]C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1CC
InChIInChI=1S/C15H21BO3/c1-6-12-11(10-17)8-7-9-13(12)16-18-14(2,3)15(4,5)19-16/h7-10H,6H2,1-5H3/i10D
InChIKeyHINIOSZAOZLHSO-MMIHMFRQSA-N
MW261.15 g/mol
LogP2.36
Rot. Bonds3

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

deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 123891792) has the molecular formula C15H21BO3 and a molecular weight of 261.15 g/mol. Its IUPAC name is deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Namedeuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID123891792
Molecular FormulaC15H21BO3
Molecular Weight261.15 g/mol
Exact Mass261.16
IUPAC Namedeuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILES[2H]C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1CC
InChIInChI=1S/C15H21BO3/c1-6-12-11(10-17)8-7-9-13(12)16-18-14(2,3)15(4,5)19-16/h7-10H,6H2,1-5H3/i10D
InChIKeyHINIOSZAOZLHSO-MMIHMFRQSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 123891792) is deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is [2H]C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1CC.
What is the InChIKey of deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is HINIOSZAOZLHSO-MMIHMFRQSA-N. The full InChI is InChI=1S/C15H21BO3/c1-6-12-11(10-17)8-7-9-13(12)16-18-14(2,3)15(4,5)19-16/h7-10H,6H2,1-5H3/i10D.
What are the key properties of deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 261.15 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 123891792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).