ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate

C17H26O2Si — CID 102407695

IUPACethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate
SMILESCCOC(=O)C1=CCCC2=C(CCC=C2[Si](C)(C)C)C1
InChIInChI=1S/C17H26O2Si/c1-5-19-17(18)14-9-6-10-15-13(12-14)8-7-11-16(15)20(2,3)4/h9,11H,5-8,10,12H2,1-4H3
InChIKeyKKJIYERMMFQPJI-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.55
Rot. Bonds3

About ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate

ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate (PubChem CID 102407695) has the molecular formula C17H26O2Si and a molecular weight of 290.48 g/mol. Its IUPAC name is ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate
PubChem CID102407695
Molecular FormulaC17H26O2Si
Molecular Weight290.48 g/mol
Exact Mass290.17
IUPAC Nameethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate
SMILESCCOC(=O)C1=CCCC2=C(CCC=C2[Si](C)(C)C)C1
InChIInChI=1S/C17H26O2Si/c1-5-19-17(18)14-9-6-10-15-13(12-14)8-7-11-16(15)20(2,3)4/h9,11H,5-8,10,12H2,1-4H3
InChIKeyKKJIYERMMFQPJI-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
ethyl cycloundecene-1-carboxylate
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CID 102299212
ethyl 4-[methyl(trimethylsilyl)amino]cyclohexene-1-carboxylate
CID 67048937
ethyl 2-methyl-3H-pyrrole-4-carboxylate
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ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate
CID 89347649
ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate
CID 58044109
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681

Frequently Asked Questions

What is the IUPAC name of ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate?
The IUPAC name of ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate (CID 102407695) is ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate.
What is the SMILES notation for ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate?
The canonical SMILES for ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate is CCOC(=O)C1=CCCC2=C(CCC=C2[Si](C)(C)C)C1.
What is the InChIKey of ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate?
The InChIKey is KKJIYERMMFQPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2Si/c1-5-19-17(18)14-9-6-10-15-13(12-14)8-7-11-16(15)20(2,3)4/h9,11H,5-8,10,12H2,1-4H3.
What are the key properties of ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate?
ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate has a molecular weight of 290.48 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-trimethylsilyl-4,5,8,9-tetrahydro-3H-benzo[7]annulene-6-carboxylate is sourced from PubChem (CID 102407695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).