1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one

C17H28OSi — CID 11587194

IUPAC1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one
SMILESCC(C)[C@H]1C=C(CC(=O)C#C[Si](C)(C)C)[C@H](C)CC1
InChIInChI=1S/C17H28OSi/c1-13(2)15-8-7-14(3)16(11-15)12-17(18)9-10-19(4,5)6/h11,13-15H,7-8,12H2,1-6H3/t14-,15-/m1/s1
InChIKeyZDQMNVCNMOMEHN-HUUCEWRRSA-N
MW276.50 g/mol
LogP4.45
Rot. Bonds3

About 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one

1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one (PubChem CID 11587194) has the molecular formula C17H28OSi and a molecular weight of 276.50 g/mol. Its IUPAC name is 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one.

Molecular Properties

Compound Name1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one
PubChem CID11587194
Molecular FormulaC17H28OSi
Molecular Weight276.50 g/mol
Exact Mass276.19
IUPAC Name1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one
SMILESCC(C)[C@H]1C=C(CC(=O)C#C[Si](C)(C)C)[C@H](C)CC1
InChIInChI=1S/C17H28OSi/c1-13(2)15-8-7-14(3)16(11-15)12-17(18)9-10-19(4,5)6/h11,13-15H,7-8,12H2,1-6H3/t14-,15-/m1/s1
InChIKeyZDQMNVCNMOMEHN-HUUCEWRRSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.50
LogP ≤ 54.45
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'}

Analyze 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one?
The IUPAC name of 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one (CID 11587194) is 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one.
What is the SMILES notation for 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one?
The canonical SMILES for 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one is CC(C)[C@H]1C=C(CC(=O)C#C[Si](C)(C)C)[C@H](C)CC1.
What is the InChIKey of 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one?
The InChIKey is ZDQMNVCNMOMEHN-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28OSi/c1-13(2)15-8-7-14(3)16(11-15)12-17(18)9-10-19(4,5)6/h11,13-15H,7-8,12H2,1-6H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one?
1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one has a molecular weight of 276.50 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one is sourced from PubChem (CID 11587194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).