methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate

C21H36O3Si — CID 134853091

IUPACmethyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C(C(=O)OC)C1
InChIInChI=1S/C21H36O3Si/c1-8-9-10-15-19(24-25(6,7)21(2,3)4)17-13-11-12-14-18(16-17)20(22)23-5/h11-14,19H,8-10,15-16H2,1-7H3
InChIKeyXOOFCUQOWKXTCU-UHFFFAOYSA-N
MW364.60 g/mol
LogP5.94
Rot. Bonds8

About methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate

methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 134853091) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
PubChem CID134853091
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Namemethyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C(C(=O)OC)C1
InChIInChI=1S/C21H36O3Si/c1-8-9-10-15-19(24-25(6,7)21(2,3)4)17-13-11-12-14-18(16-17)20(22)23-5/h11-14,19H,8-10,15-16H2,1-7H3
InChIKeyXOOFCUQOWKXTCU-UHFFFAOYSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate with MolForge

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Related Compounds

methyl 6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 134853145
methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
CID 134853217
ethyl 2-[(E)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate
CID 134983708
(1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde
CID 138976144
ethyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate
CID 10249234
methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
CID 10895863
methyl (7E,9E)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxoundeca-7,9-dienoate
CID 59153449
methyl 2-[(E)-3-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]cyclopentene-1-carboxylate
CID 71250203
Methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate
CID 90906389
methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate
CID 91229467
[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate
CID 149501626
[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7-methyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,8E,10E,13R,15S)-15-[tert-butyl(dimethyl)silyl]oxy-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate
CID 173556379

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate (CID 134853091) is methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate is CCCCCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C(C(=O)OC)C1.
What is the InChIKey of methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is XOOFCUQOWKXTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-8-9-10-15-19(24-25(6,7)21(2,3)4)17-13-11-12-14-18(16-17)20(22)23-5/h11-14,19H,8-10,15-16H2,1-7H3.
What are the key properties of methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate?
methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 364.60 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 134853091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).