3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one

C18H32O5SSi — CID 175449886

IUPAC3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one
SMILESC=CC(=O)C(CC[Si](S)(OCC)C(=O)C=C(CCC)OCC)OCC
InChIInChI=1S/C18H32O5SSi/c1-6-11-15(21-8-3)14-18(20)25(24,23-10-5)13-12-17(22-9-4)16(19)7-2/h7,14,17,24H,2,6,8-13H2,1,3-5H3
InChIKeyPBHSCHYPHZULOW-UHFFFAOYSA-N
MW388.60 g/mol
LogP3.77
Rot. Bonds15

About 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one

3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one (PubChem CID 175449886) has the molecular formula C18H32O5SSi and a molecular weight of 388.60 g/mol. Its IUPAC name is 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one
PubChem CID175449886
Molecular FormulaC18H32O5SSi
Molecular Weight388.60 g/mol
Exact Mass388.17
IUPAC Name3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one
SMILESC=CC(=O)C(CC[Si](S)(OCC)C(=O)C=C(CCC)OCC)OCC
InChIInChI=1S/C18H32O5SSi/c1-6-11-15(21-8-3)14-18(20)25(24,23-10-5)13-12-17(22-9-4)16(19)7-2/h7,14,17,24H,2,6,8-13H2,1,3-5H3
InChIKeyPBHSCHYPHZULOW-UHFFFAOYSA-N
XLogP3.77
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one 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 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one?
The IUPAC name of 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one (CID 175449886) is 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one.
What is the SMILES notation for 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one?
The canonical SMILES for 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one is C=CC(=O)C(CC[Si](S)(OCC)C(=O)C=C(CCC)OCC)OCC.
What is the InChIKey of 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one?
The InChIKey is PBHSCHYPHZULOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5SSi/c1-6-11-15(21-8-3)14-18(20)25(24,23-10-5)13-12-17(22-9-4)16(19)7-2/h7,14,17,24H,2,6,8-13H2,1,3-5H3.
What are the key properties of 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one?
3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one has a molecular weight of 388.60 g/mol, XLogP of 3.77, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[ethoxy-(3-ethoxy-4-oxohex-5-enyl)-sulfanylsilyl]hex-2-en-1-one is sourced from PubChem (CID 175449886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).