(E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal

C21H34O2SSi — CID 165340819

IUPAC(E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal
SMILESC/C(CCSc1ccccc1)=C(\C=O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O2SSi/c1-18(14-16-24-20-12-8-7-9-13-20)19(17-22)11-10-15-23-25(5,6)21(2,3)4/h7-9,12-13,17H,10-11,14-16H2,1-6H3/b19-18+
InChIKeyCJLCRZMXLYGFMW-VHEBQXMUSA-N
MW378.65 g/mol
LogP6.49
Rot. Bonds10

About (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal

(E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal (PubChem CID 165340819) has the molecular formula C21H34O2SSi and a molecular weight of 378.65 g/mol. Its IUPAC name is (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal.

Molecular Properties

Compound Name(E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal
PubChem CID165340819
Molecular FormulaC21H34O2SSi
Molecular Weight378.65 g/mol
Exact Mass378.20
IUPAC Name(E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal
SMILESC/C(CCSc1ccccc1)=C(\C=O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O2SSi/c1-18(14-16-24-20-12-8-7-9-13-20)19(17-22)11-10-15-23-25(5,6)21(2,3)4/h7-9,12-13,17H,10-11,14-16H2,1-6H3/b19-18+
InChIKeyCJLCRZMXLYGFMW-VHEBQXMUSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.65
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal?
The IUPAC name of (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal (CID 165340819) is (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal.
What is the SMILES notation for (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal?
The canonical SMILES for (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal is C/C(CCSc1ccccc1)=C(\C=O)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal?
The InChIKey is CJLCRZMXLYGFMW-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H34O2SSi/c1-18(14-16-24-20-12-8-7-9-13-20)19(17-22)11-10-15-23-25(5,6)21(2,3)4/h7-9,12-13,17H,10-11,14-16H2,1-6H3/b19-18+.
What are the key properties of (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal?
(E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal has a molecular weight of 378.65 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-5-phenylsulfanylpent-2-enal is sourced from PubChem (CID 165340819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).