ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate

C19H32O3Si — CID 11681579

IUPACethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate
SMILESCCOC(=O)C1=C2CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C=C2C1
InChIInChI=1S/C19H32O3Si/c1-9-21-17(20)15-10-13-12-19(5,6)16(11-14(13)15)22-23(7,8)18(2,3)4/h12,16H,9-11H2,1-8H3
InChIKeyLLWSVKCHLJTSFW-UHFFFAOYSA-N
MW336.55 g/mol
LogP5.00
Rot. Bonds4

About ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate (PubChem CID 11681579) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate
PubChem CID11681579
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate
SMILESCCOC(=O)C1=C2CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C=C2C1
InChIInChI=1S/C19H32O3Si/c1-9-21-17(20)15-10-13-12-19(5,6)16(11-14(13)15)22-23(7,8)18(2,3)4/h12,16H,9-11H2,1-8H3
InChIKeyLLWSVKCHLJTSFW-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate with MolForge

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Related Compounds

methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
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
4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one
CID 134983245
methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983704
ethyl 2-[(E)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentene-1-carboxylate
CID 134983708
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
Ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-3-(2,6,6-trimethylcyclohexen-1-yl)cyclobutylidene]acetate
CID 15941190
methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate
CID 164938304
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10928617
ethyl (2E,4E)-5-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienoate
CID 11111980

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate (CID 11681579) is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate is CCOC(=O)C1=C2CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C=C2C1.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate?
The InChIKey is LLWSVKCHLJTSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-9-21-17(20)15-10-13-12-19(5,6)16(11-14(13)15)22-23(7,8)18(2,3)4/h12,16H,9-11H2,1-8H3.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate?
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate has a molecular weight of 336.55 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[4.2.0]octa-1,6-diene-7-carboxylate is sourced from PubChem (CID 11681579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).