ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate

C18H32O3Si — CID 11727091

IUPACethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate
SMILESCCOC(=O)/C(=C/CCCC1CCCCC1=O)C[Si](C)(C)C
InChIInChI=1S/C18H32O3Si/c1-5-21-18(20)16(14-22(2,3)4)12-7-6-10-15-11-8-9-13-17(15)19/h12,15H,5-11,13-14H2,1-4H3/b16-12+
InChIKeyLVKWMNCBWMPZCB-FOWTUZBSSA-N
MW324.54 g/mol
LogP4.74
Rot. Bonds8

About ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate

ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate (PubChem CID 11727091) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate
PubChem CID11727091
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Nameethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate
SMILESCCOC(=O)/C(=C/CCCC1CCCCC1=O)C[Si](C)(C)C
InChIInChI=1S/C18H32O3Si/c1-5-21-18(20)16(14-22(2,3)4)12-7-6-10-15-11-8-9-13-17(15)19/h12,15H,5-11,13-14H2,1-4H3/b16-12+
InChIKeyLVKWMNCBWMPZCB-FOWTUZBSSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.74
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate?
The IUPAC name of ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate (CID 11727091) is ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate.
What is the SMILES notation for ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate?
The canonical SMILES for ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate is CCOC(=O)/C(=C/CCCC1CCCCC1=O)C[Si](C)(C)C.
What is the InChIKey of ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate?
The InChIKey is LVKWMNCBWMPZCB-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-5-21-18(20)16(14-22(2,3)4)12-7-6-10-15-11-8-9-13-17(15)19/h12,15H,5-11,13-14H2,1-4H3/b16-12+.
What are the key properties of ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate?
ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate has a molecular weight of 324.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-(2-oxocyclohexyl)-2-(trimethylsilylmethyl)hex-2-enoate is sourced from PubChem (CID 11727091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).