dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate

C18H27BO6 — CID 102415851

IUPACdimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C(/C=C/B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C18H27BO6/c1-12-10-18(14(20)22-6,15(21)23-7)11-13(12)8-9-19-24-16(2,3)17(4,5)25-19/h8-9H,10-11H2,1-7H3/b9-8+
InChIKeyUBZWJVABKMYRDT-CMDGGOBGSA-N
MW350.22 g/mol
LogP2.62
Rot. Bonds4

About dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 102415851) has the molecular formula C18H27BO6 and a molecular weight of 350.22 g/mol. Its IUPAC name is dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID102415851
Molecular FormulaC18H27BO6
Molecular Weight350.22 g/mol
Exact Mass350.19
IUPAC Namedimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C(/C=C/B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C18H27BO6/c1-12-10-18(14(20)22-6,15(21)23-7)11-13(12)8-9-19-24-16(2,3)17(4,5)25-19/h8-9H,10-11H2,1-7H3/b9-8+
InChIKeyUBZWJVABKMYRDT-CMDGGOBGSA-N
XLogP2.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
CID 123614658
dimethyl 3-methyl-4-propanoylcyclopent-3-ene-1,1-dicarboxylate
CID 102519943
dimethyl 3-[[ethyl(dimethyl)silyl]methyl]-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 102245976
N-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetamide
CID 74788292
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 175079119
(2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol
CID 171156333
(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
CID 11745556
methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate
CID 90419139
diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 24949820
tert-butyl N-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazol-2-yl]carbamate
CID 162744050
dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
CID 71274788

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate (CID 102415851) is dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C)=C(/C=C/B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is UBZWJVABKMYRDT-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H27BO6/c1-12-10-18(14(20)22-6,15(21)23-7)11-13(12)8-9-19-24-16(2,3)17(4,5)25-19/h8-9H,10-11H2,1-7H3/b9-8+.
What are the key properties of dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 350.22 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 102415851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).