diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

C21H30O4Si — CID 102095716

IUPACdiethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C/C#C[Si](C)(C)C)C2C=CCCC21
InChIInChI=1S/C21H30O4Si/c1-6-24-19(22)21(20(23)25-7-2)15-16(11-10-14-26(3,4)5)17-12-8-9-13-18(17)21/h8,11-12,17-18H,6-7,9,13,15H2,1-5H3/b16-11-
InChIKeyBZNFIDWDEWGHBJ-WJDWOHSUSA-N
MW374.55 g/mol
LogP3.89
Rot. Bonds4

About diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 102095716) has the molecular formula C21H30O4Si and a molecular weight of 374.55 g/mol. Its IUPAC name is diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID102095716
Molecular FormulaC21H30O4Si
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Namediethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C/C#C[Si](C)(C)C)C2C=CCCC21
InChIInChI=1S/C21H30O4Si/c1-6-24-19(22)21(20(23)25-7-2)15-16(11-10-14-26(3,4)5)17-12-8-9-13-18(17)21/h8,11-12,17-18H,6-7,9,13,15H2,1-5H3/b16-11-
InChIKeyBZNFIDWDEWGHBJ-WJDWOHSUSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.89
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate 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 (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
dimethyl 4-methyl-8-trimethylsilyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 10735625
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate
CID 13444344
ethyl 2-[(1R,2R)-4,4-dimethyl-2-[(E)-3-trimethylsilylprop-1-enyl]cyclopentyl]acetate
CID 14608161
trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327119
trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327122
trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327124
triethyl (3aR,6S,8aS)-8a-methyl-4-methylidene-3,3a,5,6-tetrahydro-1H-azulene-2,2,6-tricarboxylate
CID 23630953

Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 102095716) is diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C/C(=C/C#C[Si](C)(C)C)C2C=CCCC21.
What is the InChIKey of diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is BZNFIDWDEWGHBJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H30O4Si/c1-6-24-19(22)21(20(23)25-7-2)15-16(11-10-14-26(3,4)5)17-12-8-9-13-18(17)21/h8,11-12,17-18H,6-7,9,13,15H2,1-5H3/b16-11-.
What are the key properties of diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 374.55 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-3-(3-trimethylsilylprop-2-ynylidene)-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 102095716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).