ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate

C20H40O3Si — CID 135009693

IUPACethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate
SMILESCCCCCCC[C@@H](CC=CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O3Si/c1-8-10-11-12-13-15-18(16-14-17-19(21)22-9-2)23-24(6,7)20(3,4)5/h14,17-18H,8-13,15-16H2,1-7H3/t18-/m0/s1
InChIKeyOQFGLQQNKFECCA-SFHVURJKSA-N
MW356.62 g/mol
LogP6.25
Rot. Bonds12

About ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate

ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate (PubChem CID 135009693) has the molecular formula C20H40O3Si and a molecular weight of 356.62 g/mol. Its IUPAC name is ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate.

Molecular Properties

Compound Nameethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate
PubChem CID135009693
Molecular FormulaC20H40O3Si
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Nameethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate
SMILESCCCCCCC[C@@H](CC=CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O3Si/c1-8-10-11-12-13-15-18(16-14-17-19(21)22-9-2)23-24(6,7)20(3,4)5/h14,17-18H,8-13,15-16H2,1-7H3/t18-/m0/s1
InChIKeyOQFGLQQNKFECCA-SFHVURJKSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 56.25
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 (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate?
The IUPAC name of ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate (CID 135009693) is ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate.
What is the SMILES notation for ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate?
The canonical SMILES for ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate is CCCCCCC[C@@H](CC=CC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate?
The InChIKey is OQFGLQQNKFECCA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H40O3Si/c1-8-10-11-12-13-15-18(16-14-17-19(21)22-9-2)23-24(6,7)20(3,4)5/h14,17-18H,8-13,15-16H2,1-7H3/t18-/m0/s1.
What are the key properties of ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate?
ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate has a molecular weight of 356.62 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxydodec-2-enoate is sourced from PubChem (CID 135009693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).