diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate

C18H28O4Si — CID 11163502

IUPACdiethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC([Si](C)(C)C)=C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C18H28O4Si/c1-7-21-16(19)18(17(20)22-8-2)10-13-12(3)9-15(14(13)11-18)23(4,5)6/h13H,3,7-11H2,1-2,4-6H3
InChIKeyFICFTECZBTZCIG-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.64
Rot. Bonds5

About diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate

diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 11163502) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
PubChem CID11163502
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Namediethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC([Si](C)(C)C)=C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C18H28O4Si/c1-7-21-16(19)18(17(20)22-8-2)10-13-12(3)9-15(14(13)11-18)23(4,5)6/h13H,3,7-11H2,1-2,4-6H3
InChIKeyFICFTECZBTZCIG-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.64
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
Diethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 9999842
Diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
CID 10407433
dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625
Diethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 11223559
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
Ethyl 6-[tert-butyl(dimethyl)silyl]-2-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2-carboxylate
CID 15364595
diethyl (1S,5R)-tricyclo[6.3.0.01,5]undec-8-ene-3,3-dicarboxylate
CID 56839833
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
dimethyl (4E)-3-(2-methylprop-1-enyl)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101256704
Diethyl 4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 101259782

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate (CID 11163502) is diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate is C=C1CC([Si](C)(C)C)=C2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is FICFTECZBTZCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-7-21-16(19)18(17(20)22-8-2)10-13-12(3)9-15(14(13)11-18)23(4,5)6/h13H,3,7-11H2,1-2,4-6H3.
What are the key properties of diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 336.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylidene-6-trimethylsilyl-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 11163502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).