1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one

C15H22OSi — CID 11064714

IUPAC1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one
SMILESC=C(C)[C@@H]1CC=C(C(=O)C#C[Si](C)(C)C)CC1
InChIInChI=1S/C15H22OSi/c1-12(2)13-6-8-14(9-7-13)15(16)10-11-17(3,4)5/h8,13H,1,6-7,9H2,2-5H3/t13-/m1/s1
InChIKeyWOQGAYLWCXFUHL-CYBMUJFWSA-N
MW246.43 g/mol
LogP3.74
Rot. Bonds2

About 1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one

1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one (PubChem CID 11064714) has the molecular formula C15H22OSi and a molecular weight of 246.43 g/mol. Its IUPAC name is 1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one
PubChem CID11064714
Molecular FormulaC15H22OSi
Molecular Weight246.43 g/mol
Exact Mass246.14
IUPAC Name1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one
SMILESC=C(C)[C@@H]1CC=C(C(=O)C#C[Si](C)(C)C)CC1
InChIInChI=1S/C15H22OSi/c1-12(2)13-6-8-14(9-7-13)15(16)10-11-17(3,4)5/h8,13H,1,6-7,9H2,2-5H3/t13-/m1/s1
InChIKeyWOQGAYLWCXFUHL-CYBMUJFWSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.43
LogP ≤ 53.74
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 1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one?
The IUPAC name of 1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one (CID 11064714) is 1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one.
What is the SMILES notation for 1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one?
The canonical SMILES for 1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one is C=C(C)[C@@H]1CC=C(C(=O)C#C[Si](C)(C)C)CC1.
What is the InChIKey of 1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one?
The InChIKey is WOQGAYLWCXFUHL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22OSi/c1-12(2)13-6-8-14(9-7-13)15(16)10-11-17(3,4)5/h8,13H,1,6-7,9H2,2-5H3/t13-/m1/s1.
What are the key properties of 1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one?
1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one has a molecular weight of 246.43 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-3-trimethylsilylprop-2-yn-1-one is sourced from PubChem (CID 11064714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).