ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate

C17H28O3Si — CID 10566782

IUPACethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate
SMILESC=CCCC1(C(=O)OCC)C(OC)=CCC=C1[Si](C)(C)C
InChIInChI=1S/C17H28O3Si/c1-7-9-13-17(16(18)20-8-2)14(19-3)11-10-12-15(17)21(4,5)6/h7,11-12H,1,8-10,13H2,2-6H3
InChIKeyQOBAUMUJSNQYRP-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.24
Rot. Bonds7

About ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate

ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 10566782) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate
PubChem CID10566782
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Nameethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate
SMILESC=CCCC1(C(=O)OCC)C(OC)=CCC=C1[Si](C)(C)C
InChIInChI=1S/C17H28O3Si/c1-7-9-13-17(16(18)20-8-2)14(19-3)11-10-12-15(17)21(4,5)6/h7,11-12H,1,8-10,13H2,2-6H3
InChIKeyQOBAUMUJSNQYRP-UHFFFAOYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate (CID 10566782) is ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate is C=CCCC1(C(=O)OCC)C(OC)=CCC=C1[Si](C)(C)C.
What is the InChIKey of ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is QOBAUMUJSNQYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-7-9-13-17(16(18)20-8-2)14(19-3)11-10-12-15(17)21(4,5)6/h7,11-12H,1,8-10,13H2,2-6H3.
What are the key properties of ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate?
ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 308.49 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-but-3-enyl-2-methoxy-6-trimethylsilylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 10566782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).