ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate

C20H38O3Si — CID 25241738

IUPACethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/CCCCC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-8-22-19(21)17-15-13-11-9-10-12-14-16-18(2)23-24(6,7)20(3,4)5/h11,13,15,17-18H,8-10,12,14,16H2,1-7H3/b13-11+,17-15+/t18-/m1/s1
InChIKeyPVHRZDPMLHVCSB-PQDVUVJTSA-N
MW354.61 g/mol
LogP6.02
Rot. Bonds11

About ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate

ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate (PubChem CID 25241738) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate
PubChem CID25241738
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Nameethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/CCCCC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-8-22-19(21)17-15-13-11-9-10-12-14-16-18(2)23-24(6,7)20(3,4)5/h11,13,15,17-18H,8-10,12,14,16H2,1-7H3/b13-11+,17-15+/t18-/m1/s1
InChIKeyPVHRZDPMLHVCSB-PQDVUVJTSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 56.02
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate (CID 25241738) is ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate is CCOC(=O)/C=C/C=C/CCCCC[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate?
The InChIKey is PVHRZDPMLHVCSB-PQDVUVJTSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-8-22-19(21)17-15-13-11-9-10-12-14-16-18(2)23-24(6,7)20(3,4)5/h11,13,15,17-18H,8-10,12,14,16H2,1-7H3/b13-11+,17-15+/t18-/m1/s1.
What are the key properties of ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate?
ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate has a molecular weight of 354.61 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,11R)-11-[tert-butyl(dimethyl)silyl]oxydodeca-2,4-dienoate is sourced from PubChem (CID 25241738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).