diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate

C24H41BrO5Si — CID 24906053

IUPACdiethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate
SMILESCCOC(=O)C(CC(Br)=C(C)C)(C(=O)OCC)C1CC=C(O[Si](CC)(CC)CC)CC1
InChIInChI=1S/C24H41BrO5Si/c1-8-28-22(26)24(23(27)29-9-2,17-21(25)18(6)7)19-13-15-20(16-14-19)30-31(10-3,11-4)12-5/h15,19H,8-14,16-17H2,1-7H3
InChIKeyQKBITNYPDWXBJL-UHFFFAOYSA-N
MW517.58 g/mol
LogP6.88
Rot. Bonds12

About diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate

diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate (PubChem CID 24906053) has the molecular formula C24H41BrO5Si and a molecular weight of 517.58 g/mol. Its IUPAC name is diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate
PubChem CID24906053
Molecular FormulaC24H41BrO5Si
Molecular Weight517.58 g/mol
Exact Mass516.19
IUPAC Namediethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate
SMILESCCOC(=O)C(CC(Br)=C(C)C)(C(=O)OCC)C1CC=C(O[Si](CC)(CC)CC)CC1
InChIInChI=1S/C24H41BrO5Si/c1-8-28-22(26)24(23(27)29-9-2,17-21(25)18(6)7)19-13-15-20(16-14-19)30-31(10-3,11-4)12-5/h15,19H,8-14,16-17H2,1-7H3
InChIKeyQKBITNYPDWXBJL-UHFFFAOYSA-N
XLogP6.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (3Z)-3-[1-bromo-3-[tert-butyl(dimethyl)silyl]oxypropylidene]-4-ethenylcyclopentane-1,1-dicarboxylate
CID 134962740
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-(2-methylprop-2-enyl)propanedioate
CID 176435360
Diethyl 2-prop-2-ynyl-2-[3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]propanedioate
CID 12966273
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]propanedioate
CID 15414684
Diethyl 2-(2-bromoprop-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate
CID 101856900
Diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate
CID 102271680

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate?
The IUPAC name of diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate (CID 24906053) is diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate is CCOC(=O)C(CC(Br)=C(C)C)(C(=O)OCC)C1CC=C(O[Si](CC)(CC)CC)CC1.
What is the InChIKey of diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate?
The InChIKey is QKBITNYPDWXBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41BrO5Si/c1-8-28-22(26)24(23(27)29-9-2,17-21(25)18(6)7)19-13-15-20(16-14-19)30-31(10-3,11-4)12-5/h15,19H,8-14,16-17H2,1-7H3.
What are the key properties of diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate?
diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate has a molecular weight of 517.58 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromo-3-methylbut-2-enyl)-2-(4-triethylsilyloxycyclohex-3-en-1-yl)propanedioate is sourced from PubChem (CID 24906053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).