1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione

C12H24O2Si — CID 101255815

IUPAC1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione
SMILESCC(=O)CC(=O)[Si](C)(C)CCC(C)(C)C
InChIInChI=1S/C12H24O2Si/c1-10(13)9-11(14)15(5,6)8-7-12(2,3)4/h7-9H2,1-6H3
InChIKeyKXKMXYUSPAKSTR-UHFFFAOYSA-N
MW228.41 g/mol
LogP3.22
Rot. Bonds5

About 1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione

1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione (PubChem CID 101255815) has the molecular formula C12H24O2Si and a molecular weight of 228.41 g/mol. Its IUPAC name is 1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione.

Molecular Properties

Compound Name1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione
PubChem CID101255815
Molecular FormulaC12H24O2Si
Molecular Weight228.41 g/mol
Exact Mass228.15
IUPAC Name1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione
SMILESCC(=O)CC(=O)[Si](C)(C)CCC(C)(C)C
InChIInChI=1S/C12H24O2Si/c1-10(13)9-11(14)15(5,6)8-7-12(2,3)4/h7-9H2,1-6H3
InChIKeyKXKMXYUSPAKSTR-UHFFFAOYSA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione?
The IUPAC name of 1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione (CID 101255815) is 1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione.
What is the SMILES notation for 1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione?
The canonical SMILES for 1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione is CC(=O)CC(=O)[Si](C)(C)CCC(C)(C)C.
What is the InChIKey of 1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione?
The InChIKey is KXKMXYUSPAKSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2Si/c1-10(13)9-11(14)15(5,6)8-7-12(2,3)4/h7-9H2,1-6H3.
What are the key properties of 1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione?
1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione has a molecular weight of 228.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethylbutyl(dimethyl)silyl]butane-1,3-dione is sourced from PubChem (CID 101255815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).