2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one

C18H30O2Si — CID 19809772

IUPAC2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one
SMILESC=CC(C)(/C=C/C1=C(C)C(=O)CCC1(C)C)O[Si](C)(C)C
InChIInChI=1S/C18H30O2Si/c1-9-18(5,20-21(6,7)8)13-10-15-14(2)16(19)11-12-17(15,3)4/h9-10,13H,1,11-12H2,2-8H3/b13-10+
InChIKeyJBWVCJKTQBBUQY-JLHYYAGUSA-N
MW306.52 g/mol
LogP5.04
Rot. Bonds5

About 2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one

2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one (PubChem CID 19809772) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one
PubChem CID19809772
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one
SMILESC=CC(C)(/C=C/C1=C(C)C(=O)CCC1(C)C)O[Si](C)(C)C
InChIInChI=1S/C18H30O2Si/c1-9-18(5,20-21(6,7)8)13-10-15-14(2)16(19)11-12-17(15,3)4/h9-10,13H,1,11-12H2,2-8H3/b13-10+
InChIKeyJBWVCJKTQBBUQY-JLHYYAGUSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one (CID 19809772) is 2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one is C=CC(C)(/C=C/C1=C(C)C(=O)CCC1(C)C)O[Si](C)(C)C.
What is the InChIKey of 2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one?
The InChIKey is JBWVCJKTQBBUQY-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-9-18(5,20-21(6,7)8)13-10-15-14(2)16(19)11-12-17(15,3)4/h9-10,13H,1,11-12H2,2-8H3/b13-10+.
What are the key properties of 2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one?
2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one has a molecular weight of 306.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[(1E)-3-methyl-3-trimethylsilyloxypenta-1,4-dienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 19809772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).