2-trimethylsilylbuta-1,3-dien-1-one

C7H12OSi — CID 12675620

IUPAC2-trimethylsilylbuta-1,3-dien-1-one
SMILESC=CC(=C=O)[Si](C)(C)C
InChIInChI=1S/C7H12OSi/c1-5-7(6-8)9(2,3)4/h5H,1H2,2-4H3
InChIKeyJRRCBKRLXRMIJR-UHFFFAOYSA-N
MW140.26 g/mol
LogP1.81
Rot. Bonds2

About 2-trimethylsilylbuta-1,3-dien-1-one

2-trimethylsilylbuta-1,3-dien-1-one (PubChem CID 12675620) has the molecular formula C7H12OSi and a molecular weight of 140.26 g/mol. Its IUPAC name is 2-trimethylsilylbuta-1,3-dien-1-one.

Molecular Properties

Compound Name2-trimethylsilylbuta-1,3-dien-1-one
PubChem CID12675620
Molecular FormulaC7H12OSi
Molecular Weight140.26 g/mol
Exact Mass140.07
IUPAC Name2-trimethylsilylbuta-1,3-dien-1-one
SMILESC=CC(=C=O)[Si](C)(C)C
InChIInChI=1S/C7H12OSi/c1-5-7(6-8)9(2,3)4/h5H,1H2,2-4H3
InChIKeyJRRCBKRLXRMIJR-UHFFFAOYSA-N
XLogP1.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylbuta-1,3-dien-1-one?
The IUPAC name of 2-trimethylsilylbuta-1,3-dien-1-one (CID 12675620) is 2-trimethylsilylbuta-1,3-dien-1-one.
What is the SMILES notation for 2-trimethylsilylbuta-1,3-dien-1-one?
The canonical SMILES for 2-trimethylsilylbuta-1,3-dien-1-one is C=CC(=C=O)[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylbuta-1,3-dien-1-one?
The InChIKey is JRRCBKRLXRMIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OSi/c1-5-7(6-8)9(2,3)4/h5H,1H2,2-4H3.
What are the key properties of 2-trimethylsilylbuta-1,3-dien-1-one?
2-trimethylsilylbuta-1,3-dien-1-one has a molecular weight of 140.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylbuta-1,3-dien-1-one is sourced from PubChem (CID 12675620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).