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

C17H27BO4S — CID 154720614

IUPACethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate
SMILESCCOC(=O)CCC(Cc1cccs1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H27BO4S/c1-6-20-15(19)10-9-13(12-14-8-7-11-23-14)18-21-16(2,3)17(4,5)22-18/h7-8,11,13H,6,9-10,12H2,1-5H3
InChIKeyKRWFBBQEXCWLIA-UHFFFAOYSA-N
MW338.28 g/mol
LogP4.10
Rot. Bonds7

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

ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate (PubChem CID 154720614) has the molecular formula C17H27BO4S and a molecular weight of 338.28 g/mol. Its IUPAC name is ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate
PubChem CID154720614
Molecular FormulaC17H27BO4S
Molecular Weight338.28 g/mol
Exact Mass338.17
IUPAC Nameethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate
SMILESCCOC(=O)CCC(Cc1cccs1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H27BO4S/c1-6-20-15(19)10-9-13(12-14-8-7-11-23-14)18-21-16(2,3)17(4,5)22-18/h7-8,11,13H,6,9-10,12H2,1-5H3
InChIKeyKRWFBBQEXCWLIA-UHFFFAOYSA-N
XLogP4.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropanoate
CID 170817121
benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 164681250
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate
CID 170817251
ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride
CID 155820282
ethyl 2-(thiophen-2-ylmethoxy)acetate
CID 60730801
ethyl 6-amino-6-thiophen-2-ylhexanoate
CID 60862649
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
ethyl 2-(thionin-2-yl)acetate
CID 174897632
thiophen-2-ylmethyl 5-aminohexanoate
CID 82846568
ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 103485505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate?
The IUPAC name of ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate (CID 154720614) is ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate.
What is the SMILES notation for ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate?
The canonical SMILES for ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate is CCOC(=O)CCC(Cc1cccs1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate?
The InChIKey is KRWFBBQEXCWLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BO4S/c1-6-20-15(19)10-9-13(12-14-8-7-11-23-14)18-21-16(2,3)17(4,5)22-18/h7-8,11,13H,6,9-10,12H2,1-5H3.
What are the key properties of ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate?
ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate has a molecular weight of 338.28 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate is sourced from PubChem (CID 154720614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).