diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate

C18H28O4Si — CID 177393185

IUPACdiethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1C=CC(=C[Si](C)(C)C)C=C1
InChIInChI=1S/C18H28O4Si/c1-7-21-16(19)18(3,17(20)22-8-2)15-11-9-14(10-12-15)13-23(4,5)6/h9-13,15H,7-8H2,1-6H3/b14-13-
InChIKeyXOKFHPFNSAAJJO-YPKPFQOOSA-N
MW336.50 g/mol
LogP3.66
Rot. Bonds6

About diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate

diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate (PubChem CID 177393185) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate
PubChem CID177393185
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Namediethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1C=CC(=C[Si](C)(C)C)C=C1
InChIInChI=1S/C18H28O4Si/c1-7-21-16(19)18(3,17(20)22-8-2)15-11-9-14(10-12-15)13-23(4,5)6/h9-13,15H,7-8H2,1-6H3/b14-13-
InChIKeyXOKFHPFNSAAJJO-YPKPFQOOSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.66
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'}

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Related Compounds

diethyl 3-[(E)-2-trimethylsilylethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 14931221
diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate
CID 138971849
Malonic acid, 2-(1,1,4-trimethyl-2,4-pentadienyl)-, diethyl ester
CID 5370146
4-Prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 175932235
diethyl 2-[(E)-5-trimethylsilylpent-3-en-2-yl]propanedioate
CID 10614190
diethyl 2-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]propanedioate
CID 10786412
dimethyl 2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]propanedioate
CID 10871666
carbon monoxide;dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate;iron
CID 11728608
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
CID 11728609
dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 12046805
dimethyl 2-methyl-2-[(E)-3-triethylsilylbut-2-enyl]propanedioate
CID 12971454
Diethyl 2-[3-(trimethylsilyl)-2,4-cyclohexadien-1-yl]malonate
CID 13271368

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate (CID 177393185) is diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)C1C=CC(=C[Si](C)(C)C)C=C1.
What is the InChIKey of diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate?
The InChIKey is XOKFHPFNSAAJJO-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-7-21-16(19)18(3,17(20)22-8-2)15-11-9-14(10-12-15)13-23(4,5)6/h9-13,15H,7-8H2,1-6H3/b14-13-.
What are the key properties of diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate?
diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate has a molecular weight of 336.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[4-(trimethylsilylmethylidene)cyclohexa-2,5-dien-1-yl]propanedioate is sourced from PubChem (CID 177393185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).