ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate

C17H32O3Si — CID 11109765

IUPACethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-9-19-15(18)12-10-11-13-17(5,6)14-20-21(7,8)16(2,3)4/h10-13H,9,14H2,1-8H3/b12-10+,13-11+
InChIKeyUTVWXHASIWKQME-DCIPZJNNSA-N
MW312.53 g/mol
LogP4.71
Rot. Bonds7

About ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate

ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate (PubChem CID 11109765) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate
PubChem CID11109765
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Nameethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-9-19-15(18)12-10-11-13-17(5,6)14-20-21(7,8)16(2,3)4/h10-13H,9,14H2,1-8H3/b12-10+,13-11+
InChIKeyUTVWXHASIWKQME-DCIPZJNNSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate (CID 11109765) is ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate is CCOC(=O)/C=C/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate?
The InChIKey is UTVWXHASIWKQME-DCIPZJNNSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-9-19-15(18)12-10-11-13-17(5,6)14-20-21(7,8)16(2,3)4/h10-13H,9,14H2,1-8H3/b12-10+,13-11+.
What are the key properties of ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate?
ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate has a molecular weight of 312.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylhepta-2,4-dienoate is sourced from PubChem (CID 11109765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).