1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one

C9H18O4Si — CID 58455670

IUPAC1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)C[Si](OC)(OC)OCC
InChIInChI=1S/C9H18O4Si/c1-6-13-14(11-4,12-5)7-9(10)8(2)3/h2,6-7H2,1,3-5H3
InChIKeyQOODMPZJLZKLDN-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.40
Rot. Bonds7

About 1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one

1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one (PubChem CID 58455670) has the molecular formula C9H18O4Si and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one
PubChem CID58455670
Molecular FormulaC9H18O4Si
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)C[Si](OC)(OC)OCC
InChIInChI=1S/C9H18O4Si/c1-6-13-14(11-4,12-5)7-9(10)8(2)3/h2,6-7H2,1,3-5H3
InChIKeyQOODMPZJLZKLDN-UHFFFAOYSA-N
XLogP1.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.40
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-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one (CID 58455670) is 1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one is C=C(C)C(=O)C[Si](OC)(OC)OCC.
What is the InChIKey of 1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one?
The InChIKey is QOODMPZJLZKLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4Si/c1-6-13-14(11-4,12-5)7-9(10)8(2)3/h2,6-7H2,1,3-5H3.
What are the key properties of 1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one?
1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one has a molecular weight of 218.32 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(dimethoxy)silyl]-3-methylbut-3-en-2-one is sourced from PubChem (CID 58455670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).