ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate

C23H40O3Si — CID 15941190

IUPACethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate
SMILESCCOC(=O)C=C1CC(O[Si](C)(C)C(C)(C)C)(C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C23H40O3Si/c1-10-25-19(24)14-18-15-23(16-18,26-27(8,9)21(3,4)5)20-17(2)12-11-13-22(20,6)7/h14H,10-13,15-16H2,1-9H3/b18-14-
InChIKeyMNIBKVYUQUPMOX-JXAWBTAJSA-N
MW392.66 g/mol
LogP6.56
Rot. Bonds5

About ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate

ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate (PubChem CID 15941190) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate
PubChem CID15941190
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Nameethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate
SMILESCCOC(=O)C=C1CC(O[Si](C)(C)C(C)(C)C)(C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C23H40O3Si/c1-10-25-19(24)14-18-15-23(16-18,26-27(8,9)21(3,4)5)20-17(2)12-11-13-22(20,6)7/h14H,10-13,15-16H2,1-9H3/b18-14-
InChIKeyMNIBKVYUQUPMOX-JXAWBTAJSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 56.56
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate
CID 100991017
ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
CID 132599577
methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-cyclohexyl-3-methylpent-2-enoate
CID 134943935
ethyl (2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-6-methylidenecyclohexylidene]acetate
CID 135068712
ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate
CID 135068798
ethyl (3R)-3-[(2E,6E)-9-[(3R)-3-ethenyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
CID 138969011
2-[(2S,4Z,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]ethyl 2,2-dimethylpropanoate
CID 138969560
ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 11576192
[(1E,3E)-1-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl] acetate
CID 19779704
1-[1-[[Tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]trideca-1,3-dien-5-yl acetate
CID 53668730
1-[1-[[Tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]trideca-1,3-dien-5-yl acetate
CID 54325031
Tert-butyl(+/-)-[(1r,5r)-3-({[tert-butyl(dimethyl)silyl]oxy}methyl)bicyclo[3.2.0]hept-3-en-6-ylidene]acetate
CID 131728917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate?
The IUPAC name of ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate (CID 15941190) is ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate.
What is the SMILES notation for ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate?
The canonical SMILES for ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate is CCOC(=O)C=C1CC(O[Si](C)(C)C(C)(C)C)(C2=C(C)CCCC2(C)C)C1.
What is the InChIKey of ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate?
The InChIKey is MNIBKVYUQUPMOX-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-10-25-19(24)14-18-15-23(16-18,26-27(8,9)21(3,4)5)20-17(2)12-11-13-22(20,6)7/h14H,10-13,15-16H2,1-9H3/b18-14-.
What are the key properties of ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate?
ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate has a molecular weight of 392.66 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate is sourced from PubChem (CID 15941190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).