ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate

C20H34O3Si — CID 14851376

IUPACethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H]1CC=CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h8-11,13,15,17-18H,7,12,14,16H2,1-6H3/b13-10+,15-11+/t17-,18-/m1/s1
InChIKeyPODCCWNRDQQFTB-FCBJGECASA-N
MW350.58 g/mol
LogP5.27
Rot. Bonds7

About ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate

ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate (PubChem CID 14851376) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate
PubChem CID14851376
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Nameethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H]1CC=CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h8-11,13,15,17-18H,7,12,14,16H2,1-6H3/b13-10+,15-11+/t17-,18-/m1/s1
InChIKeyPODCCWNRDQQFTB-FCBJGECASA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate (CID 14851376) is ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate is CCOC(=O)/C=C/C=C/[C@H]1CC=CC[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate?
The InChIKey is PODCCWNRDQQFTB-FCBJGECASA-N. The full InChI is InChI=1S/C20H34O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h8-11,13,15,17-18H,7,12,14,16H2,1-6H3/b13-10+,15-11+/t17-,18-/m1/s1.
What are the key properties of ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate?
ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate has a molecular weight of 350.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 14851376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).