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

C14H23BO4 — CID 131579328

IUPACmethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC=C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C14H23BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5/h8,10H,6-7,9H2,1-5H3
InChIKeyIOOXJFDGINSDEG-UHFFFAOYSA-N
MW266.15 g/mol
LogP2.52
Rot. Bonds2

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

methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 131579328) has the molecular formula C14H23BO4 and a molecular weight of 266.15 g/mol. Its IUPAC name is methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
PubChem CID131579328
Molecular FormulaC14H23BO4
Molecular Weight266.15 g/mol
Exact Mass266.17
IUPAC Namemethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC=C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C14H23BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5/h8,10H,6-7,9H2,1-5H3
InChIKeyIOOXJFDGINSDEG-UHFFFAOYSA-N
XLogP2.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 52.52
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 methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (CID 131579328) is methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is COC(=O)C1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is IOOXJFDGINSDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5/h8,10H,6-7,9H2,1-5H3.
What are the key properties of methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 266.15 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 131579328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).