diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate

C16H26O4Si — CID 13271368

IUPACdiethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C=C([Si](C)(C)C)C=CC1
InChIInChI=1S/C16H26O4Si/c1-6-19-15(17)14(16(18)20-7-2)12-9-8-10-13(11-12)21(3,4)5/h8,10-12,14H,6-7,9H2,1-5H3
InChIKeyUPCOPEVKWPHHDY-UHFFFAOYSA-N
MW310.47 g/mol
LogP3.11
Rot. Bonds6

About diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate

diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate (PubChem CID 13271368) has the molecular formula C16H26O4Si and a molecular weight of 310.47 g/mol. Its IUPAC name is diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate
PubChem CID13271368
Molecular FormulaC16H26O4Si
Molecular Weight310.47 g/mol
Exact Mass310.16
IUPAC Namediethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C=C([Si](C)(C)C)C=CC1
InChIInChI=1S/C16H26O4Si/c1-6-19-15(17)14(16(18)20-7-2)12-9-8-10-13(11-12)21(3,4)5/h8,10-12,14H,6-7,9H2,1-5H3
InChIKeyUPCOPEVKWPHHDY-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate?
The IUPAC name of diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate (CID 13271368) is diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1C=C([Si](C)(C)C)C=CC1.
What is the InChIKey of diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate?
The InChIKey is UPCOPEVKWPHHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4Si/c1-6-19-15(17)14(16(18)20-7-2)12-9-8-10-13(11-12)21(3,4)5/h8,10-12,14H,6-7,9H2,1-5H3.
What are the key properties of diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate?
diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate has a molecular weight of 310.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-trimethylsilylcyclohexa-2,4-dien-1-yl)propanedioate is sourced from PubChem (CID 13271368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).