1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one

C19H32O2Si — CID 11500719

IUPAC1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one
SMILESC#CCC(=O)[C@H]1C(=C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H32O2Si/c1-10-11-16(20)17-14(2)12-15(13-19(17,6)7)21-22(8,9)18(3,4)5/h1,15,17H,2,11-13H2,3-9H3/t15-,17-/m1/s1
InChIKeyJSGUKZGAHAELDL-NVXWUHKLSA-N
MW320.55 g/mol
LogP4.96
Rot. Bonds4

About 1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one

1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one (PubChem CID 11500719) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is 1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one.

Molecular Properties

Compound Name1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one
PubChem CID11500719
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one
SMILESC#CCC(=O)[C@H]1C(=C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H32O2Si/c1-10-11-16(20)17-14(2)12-15(13-19(17,6)7)21-22(8,9)18(3,4)5/h1,15,17H,2,11-13H2,3-9H3/t15-,17-/m1/s1
InChIKeyJSGUKZGAHAELDL-NVXWUHKLSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 54.96
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-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-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one?
The IUPAC name of 1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one (CID 11500719) is 1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one.
What is the SMILES notation for 1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one?
The canonical SMILES for 1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one is C#CCC(=O)[C@H]1C(=C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of 1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one?
The InChIKey is JSGUKZGAHAELDL-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-10-11-16(20)17-14(2)12-15(13-19(17,6)7)21-22(8,9)18(3,4)5/h1,15,17H,2,11-13H2,3-9H3/t15-,17-/m1/s1.
What are the key properties of 1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one?
1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one has a molecular weight of 320.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]but-3-yn-1-one is sourced from PubChem (CID 11500719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).