(5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one

C21H36O3Si — CID 173714289

IUPAC(5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one
SMILESCC/C=C\C[C@@H](C/C=C/1\CC(=CC1=O)CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-7-8-9-10-19(24-25(5,6)21(2,3)4)12-11-18-15-17(13-14-22)16-20(18)23/h8-9,11,16,19,22H,7,10,12-15H2,1-6H3/b9-8-,18-11+/t19-/m0/s1
InChIKeyPANZDTOCFQTDAE-QBWPEAKMSA-N
MW364.60 g/mol
LogP—
Rot. Bonds10

About (5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one

(5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one (PubChem CID 173714289) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one
PubChem CID173714289
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one
SMILESCC/C=C\C[C@@H](C/C=C/1\CC(=CC1=O)CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-7-8-9-10-19(24-25(5,6)21(2,3)4)12-11-18-15-17(13-14-22)16-20(18)23/h8-9,11,16,19,22H,7,10,12-15H2,1-6H3/b9-8-,18-11+/t19-/m0/s1
InChIKeyPANZDTOCFQTDAE-QBWPEAKMSA-N
XLogP—
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity536

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.60
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one?
The IUPAC name of (5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one (CID 173714289) is (5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one?
The canonical SMILES for (5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one is CC/C=C\C[C@@H](C/C=C/1\CC(=CC1=O)CCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one?
The InChIKey is PANZDTOCFQTDAE-QBWPEAKMSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-7-8-9-10-19(24-25(5,6)21(2,3)4)12-11-18-15-17(13-14-22)16-20(18)23/h8-9,11,16,19,22H,7,10,12-15H2,1-6H3/b9-8-,18-11+/t19-/m0/s1.
What are the key properties of (5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one?
(5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one has a molecular weight of 364.60 g/mol, XLogP of not available, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-3-(2-hydroxyethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 173714289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).