tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

C16H28O4Si — CID 15093067

IUPACtert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC1(O[Si](C)(C)C)C=CCC(C(=O)OC(C)(C)C)=CC1
InChIInChI=1S/C16H28O4Si/c1-15(2,3)19-14(17)13-9-8-11-16(18-4,12-10-13)20-21(5,6)7/h8,10-11H,9,12H2,1-7H3
InChIKeySBCFHZKGSDZTKY-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 15093067) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
PubChem CID15093067
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Nametert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC1(O[Si](C)(C)C)C=CCC(C(=O)OC(C)(C)C)=CC1
InChIInChI=1S/C16H28O4Si/c1-15(2,3)19-14(17)13-9-8-11-16(18-4,12-10-13)20-21(5,6)7/h8,10-11H,9,12H2,1-7H3
InChIKeySBCFHZKGSDZTKY-UHFFFAOYSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4,5-dimethoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15642677
Diethyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1,3-dicarboxylate
CID 15093060
Diethyl 3,4-dimethoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1,3-dicarboxylate
CID 15093065
Methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093068
Ethyl 3-ethenyl-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093069
Ethyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 134887610
tert-butyl (2E,3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate
CID 10948920
Tert-butyl 9-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methylnona-3,5-dienoate
CID 85342207
Hepta-2,5-diene-2,3,7-tricarboxylic acid 2,3-dimethyl 7-(1,1-dimethylethyl) ester
CID 86591833
Triethylsilyl 2-methyl-6-(2-methylprop-2-enoyloxy)hex-2-enoate
CID 172761979
Methyl 2-methyl-3-[2-(trimethylsilylmethylidene)but-3-enoyloxy]hex-2-enoate
CID 174504144
2-Trimethylsilyloxybut-3-en-2-yl 2-methylhex-2-enoate
CID 175107126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (CID 15093067) is tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is COC1(O[Si](C)(C)C)C=CCC(C(=O)OC(C)(C)C)=CC1.
What is the InChIKey of tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The InChIKey is SBCFHZKGSDZTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-15(2,3)19-14(17)13-9-8-11-16(18-4,12-10-13)20-21(5,6)7/h8,10-11H,9,12H2,1-7H3.
What are the key properties of tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 312.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 15093067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).