ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate

C18H35BO5Si — CID 132558798

IUPACethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\CO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H35BO5Si/c1-11-21-15(20)12-14(13-22-25(9,10)16(2,3)4)19-23-17(5,6)18(7,8)24-19/h12H,11,13H2,1-10H3/b14-12+
InChIKeySIWBOLNJEZSEMY-WYMLVPIESA-N
MW370.37 g/mol
LogP4.13
Rot. Bonds6

About ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate

ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate (PubChem CID 132558798) has the molecular formula C18H35BO5Si and a molecular weight of 370.37 g/mol. Its IUPAC name is ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate
PubChem CID132558798
Molecular FormulaC18H35BO5Si
Molecular Weight370.37 g/mol
Exact Mass370.23
IUPAC Nameethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\CO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H35BO5Si/c1-11-21-15(20)12-14(13-22-25(9,10)16(2,3)4)19-23-17(5,6)18(7,8)24-19/h12H,11,13H2,1-10H3/b14-12+
InChIKeySIWBOLNJEZSEMY-WYMLVPIESA-N
XLogP4.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate?
The IUPAC name of ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate (CID 132558798) is ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate?
The canonical SMILES for ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate is CCOC(=O)/C=C(\CO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate?
The InChIKey is SIWBOLNJEZSEMY-WYMLVPIESA-N. The full InChI is InChI=1S/C18H35BO5Si/c1-11-21-15(20)12-14(13-22-25(9,10)16(2,3)4)19-23-17(5,6)18(7,8)24-19/h12H,11,13H2,1-10H3/b14-12+.
What are the key properties of ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate?
ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate has a molecular weight of 370.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoate is sourced from PubChem (CID 132558798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).