(4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one

C15H22OSi — CID 11053953

IUPAC(4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)C[C@@H]1CC#C[Si](C)(C)C
InChIInChI=1S/C15H22OSi/c1-5-7-13-9-10-15(16)12-14(13)8-6-11-17(2,3)4/h5,9-10,13-14H,1,7-8,12H2,2-4H3/t13-,14-/m0/s1
InChIKeyIQRMLEXKNGPGTK-KBPBESRZSA-N
MW246.43 g/mol
LogP3.59
Rot. Bonds3

About (4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one

(4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one (PubChem CID 11053953) has the molecular formula C15H22OSi and a molecular weight of 246.43 g/mol. Its IUPAC name is (4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one
PubChem CID11053953
Molecular FormulaC15H22OSi
Molecular Weight246.43 g/mol
Exact Mass246.14
IUPAC Name(4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)C[C@@H]1CC#C[Si](C)(C)C
InChIInChI=1S/C15H22OSi/c1-5-7-13-9-10-15(16)12-14(13)8-6-11-17(2,3)4/h5,9-10,13-14H,1,7-8,12H2,2-4H3/t13-,14-/m0/s1
InChIKeyIQRMLEXKNGPGTK-KBPBESRZSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one (CID 11053953) is (4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one is C=CC[C@H]1C=CC(=O)C[C@@H]1CC#C[Si](C)(C)C.
What is the InChIKey of (4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one?
The InChIKey is IQRMLEXKNGPGTK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22OSi/c1-5-7-13-9-10-15(16)12-14(13)8-6-11-17(2,3)4/h5,9-10,13-14H,1,7-8,12H2,2-4H3/t13-,14-/m0/s1.
What are the key properties of (4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one?
(4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one has a molecular weight of 246.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-prop-2-enyl-5-(3-trimethylsilylprop-2-ynyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11053953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).