ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate

C18H30O4Si — CID 171782685

IUPACethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C/C(=C(/C)C=O)CC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H30O4Si/c1-8-21-17(20)15-9-14(13(2)12-19)10-16(11-15)22-23(6,7)18(3,4)5/h9,12,16H,8,10-11H2,1-7H3/b14-13+
InChIKeyNITWWUDXSUUTOR-BUHFOSPRSA-N
MW338.52 g/mol
LogP4.18
Rot. Bonds5

About ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate

ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate (PubChem CID 171782685) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate
PubChem CID171782685
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Nameethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C/C(=C(/C)C=O)CC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H30O4Si/c1-8-21-17(20)15-9-14(13(2)12-19)10-16(11-15)22-23(6,7)18(3,4)5/h9,12,16H,8,10-11H2,1-7H3/b14-13+
InChIKeyNITWWUDXSUUTOR-BUHFOSPRSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate (CID 171782685) is ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate is CCOC(=O)C1=C/C(=C(/C)C=O)CC(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate?
The InChIKey is NITWWUDXSUUTOR-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-8-21-17(20)15-9-14(13(2)12-19)10-16(11-15)22-23(6,7)18(3,4)5/h9,12,16H,8,10-11H2,1-7H3/b14-13+.
What are the key properties of ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate?
ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate has a molecular weight of 338.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate is sourced from PubChem (CID 171782685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).