tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate

C20H29BO5 — CID 154723296

IUPACtert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate
SMILESCC(C)(C)OC(=O)OC/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H29BO5/c1-18(2,3)24-17(22)23-13-9-11-15-10-8-12-16(14-15)21-25-19(4,5)20(6,7)26-21/h8-12,14H,13H2,1-7H3/b11-9+
InChIKeyLQQVPPSXLYHVHI-PKNBQFBNSA-N
MW360.26 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate

tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate (PubChem CID 154723296) has the molecular formula C20H29BO5 and a molecular weight of 360.26 g/mol. Its IUPAC name is tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate
PubChem CID154723296
Molecular FormulaC20H29BO5
Molecular Weight360.26 g/mol
Exact Mass360.21
IUPAC Nametert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate
SMILESCC(C)(C)OC(=O)OC/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H29BO5/c1-18(2,3)24-17(22)23-13-9-11-15-10-8-12-16(14-15)21-25-19(4,5)20(6,7)26-21/h8-12,14H,13H2,1-7H3/b11-9+
InChIKeyLQQVPPSXLYHVHI-PKNBQFBNSA-N
XLogP3.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate?
The IUPAC name of tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate (CID 154723296) is tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate.
What is the SMILES notation for tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate?
The canonical SMILES for tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate is CC(C)(C)OC(=O)OC/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate?
The InChIKey is LQQVPPSXLYHVHI-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H29BO5/c1-18(2,3)24-17(22)23-13-9-11-15-10-8-12-16(14-15)21-25-19(4,5)20(6,7)26-21/h8-12,14H,13H2,1-7H3/b11-9+.
What are the key properties of tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate?
tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate has a molecular weight of 360.26 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate is sourced from PubChem (CID 154723296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).