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

C15H25BO4 — CID 59278796

IUPACethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C15H25BO4/c1-6-18-13(17)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16/h9,11H,6-8,10H2,1-5H3
InChIKeyZREZDODZGZVRBD-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.91
Rot. Bonds3

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

ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 59278796) has the molecular formula C15H25BO4 and a molecular weight of 280.17 g/mol. Its IUPAC name is ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
PubChem CID59278796
Molecular FormulaC15H25BO4
Molecular Weight280.17 g/mol
Exact Mass280.18
IUPAC Nameethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C15H25BO4/c1-6-18-13(17)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16/h9,11H,6-8,10H2,1-5H3
InChIKeyZREZDODZGZVRBD-UHFFFAOYSA-N
XLogP2.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.91
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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (CID 59278796) is ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is ZREZDODZGZVRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BO4/c1-6-18-13(17)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16/h9,11H,6-8,10H2,1-5H3.
What are the key properties of ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 280.17 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 59278796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).