1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one

C9H20O4Si — CID 140915587

IUPAC1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one
SMILESCC(C)CO[Si](O)(O)CC(=O)C(C)C
InChIInChI=1S/C9H20O4Si/c1-7(2)5-13-14(11,12)6-9(10)8(3)4/h7-8,11-12H,5-6H2,1-4H3
InChIKeyPMZJBSQKRNJILI-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.81
Rot. Bonds6

About 1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one

1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one (PubChem CID 140915587) has the molecular formula C9H20O4Si and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one
PubChem CID140915587
Molecular FormulaC9H20O4Si
Molecular Weight220.34 g/mol
Exact Mass220.11
IUPAC Name1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one
SMILESCC(C)CO[Si](O)(O)CC(=O)C(C)C
InChIInChI=1S/C9H20O4Si/c1-7(2)5-13-14(11,12)6-9(10)8(3)4/h7-8,11-12H,5-6H2,1-4H3
InChIKeyPMZJBSQKRNJILI-UHFFFAOYSA-N
XLogP0.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one?
The IUPAC name of 1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one (CID 140915587) is 1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one is CC(C)CO[Si](O)(O)CC(=O)C(C)C.
What is the InChIKey of 1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one?
The InChIKey is PMZJBSQKRNJILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4Si/c1-7(2)5-13-14(11,12)6-9(10)8(3)4/h7-8,11-12H,5-6H2,1-4H3.
What are the key properties of 1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one?
1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one has a molecular weight of 220.34 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dihydroxy(2-methylpropoxy)silyl]-3-methylbutan-2-one is sourced from PubChem (CID 140915587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).