ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C11H21BO4 — CID 162409571

IUPACethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOC(=O)C(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H21BO4/c1-7-14-9(13)8(2)12-15-10(3,4)11(5,6)16-12/h8H,7H2,1-6H3
InChIKeyQGAIPBJAOJRDMA-UHFFFAOYSA-N
MW228.10 g/mol
LogP2.03
Rot. Bonds3

About ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 162409571) has the molecular formula C11H21BO4 and a molecular weight of 228.10 g/mol. Its IUPAC name is ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID162409571
Molecular FormulaC11H21BO4
Molecular Weight228.10 g/mol
Exact Mass228.15
IUPAC Nameethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOC(=O)C(C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H21BO4/c1-7-14-9(13)8(2)12-15-10(3,4)11(5,6)16-12/h8H,7H2,1-6H3
InChIKeyQGAIPBJAOJRDMA-UHFFFAOYSA-N
XLogP2.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.10
LogP ≤ 52.03
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 ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 162409571) is ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCOC(=O)C(C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is QGAIPBJAOJRDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BO4/c1-7-14-9(13)8(2)12-15-10(3,4)11(5,6)16-12/h8H,7H2,1-6H3.
What are the key properties of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 228.10 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 162409571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).