1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one

C15H28O4Si — CID 174833656

IUPAC1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one
SMILESCC=CC(=O)C1CCC[Si](OC)(OC)C1(CCC)OC
InChIInChI=1S/C15H28O4Si/c1-6-9-14(16)13-10-8-12-20(18-4,19-5)15(13,17-3)11-7-2/h6,9,13H,7-8,10-12H2,1-5H3
InChIKeyQIROHUJMJYROFX-UHFFFAOYSA-N
MW300.47 g/mol
LogP3.00
Rot. Bonds7

About 1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one

1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one (PubChem CID 174833656) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one
PubChem CID174833656
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one
SMILESCC=CC(=O)C1CCC[Si](OC)(OC)C1(CCC)OC
InChIInChI=1S/C15H28O4Si/c1-6-9-14(16)13-10-8-12-20(18-4,19-5)15(13,17-3)11-7-2/h6,9,13H,7-8,10-12H2,1-5H3
InChIKeyQIROHUJMJYROFX-UHFFFAOYSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one?
The IUPAC name of 1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one (CID 174833656) is 1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one.
What is the SMILES notation for 1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one?
The canonical SMILES for 1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one is CC=CC(=O)C1CCC[Si](OC)(OC)C1(CCC)OC.
What is the InChIKey of 1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one?
The InChIKey is QIROHUJMJYROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-6-9-14(16)13-10-8-12-20(18-4,19-5)15(13,17-3)11-7-2/h6,9,13H,7-8,10-12H2,1-5H3.
What are the key properties of 1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one?
1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one has a molecular weight of 300.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2-trimethoxy-2-propylsilinan-3-yl)but-2-en-1-one is sourced from PubChem (CID 174833656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).