tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate

C17H29BO4 — CID 21069292

IUPACtert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H29BO4/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18/h10,12H,8-9,11H2,1-7H3
InChIKeyMALODUHOUIPLQR-UHFFFAOYSA-N
MW308.23 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 21069292) has the molecular formula C17H29BO4 and a molecular weight of 308.23 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
PubChem CID21069292
Molecular FormulaC17H29BO4
Molecular Weight308.23 g/mol
Exact Mass308.22
IUPAC Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H29BO4/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18/h10,12H,8-9,11H2,1-7H3
InChIKeyMALODUHOUIPLQR-UHFFFAOYSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 53.69
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 tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (CID 21069292) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is CC(C)(C)OC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is MALODUHOUIPLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BO4/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18/h10,12H,8-9,11H2,1-7H3.
What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 308.23 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 21069292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).