ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate

C18H30O4Si — CID 135053320

IUPACethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate
SMILESCCOC(=O)C(=C\C=O)/C=C/C=C(\C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O4Si/c1-8-21-17(20)16(12-13-19)11-9-10-15(2)14-22-23(6,7)18(3,4)5/h9-13H,8,14H2,1-7H3/b11-9+,15-10+,16-12-
InChIKeyGEBRQCFSMJBPAX-YPMROBJJSA-N
MW338.52 g/mol
LogP4.20
Rot. Bonds8

About ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate

ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate (PubChem CID 135053320) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate.

Molecular Properties

Compound Nameethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate
PubChem CID135053320
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Nameethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate
SMILESCCOC(=O)C(=C\C=O)/C=C/C=C(\C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O4Si/c1-8-21-17(20)16(12-13-19)11-9-10-15(2)14-22-23(6,7)18(3,4)5/h9-13H,8,14H2,1-7H3/b11-9+,15-10+,16-12-
InChIKeyGEBRQCFSMJBPAX-YPMROBJJSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.20
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate?
The IUPAC name of ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate (CID 135053320) is ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate.
What is the SMILES notation for ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate?
The canonical SMILES for ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate is CCOC(=O)C(=C\C=O)/C=C/C=C(\C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate?
The InChIKey is GEBRQCFSMJBPAX-YPMROBJJSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-8-21-17(20)16(12-13-19)11-9-10-15(2)14-22-23(6,7)18(3,4)5/h9-13H,8,14H2,1-7H3/b11-9+,15-10+,16-12-.
What are the key properties of ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate?
ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate has a molecular weight of 338.52 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,3E,5E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2-oxoethylidene)hepta-3,5-dienoate is sourced from PubChem (CID 135053320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).