(Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one

C24H46O2Si — CID 101356343

About (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one

(Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one (PubChem CID 101356343) has the molecular formula C24H46O2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one
• PubChem CID: 101356343
• Molecular Formula: C24H46O2Si
• Molecular Weight: 394.72 g/mol
• Exact Mass: 394.33
• IUPAC Name: (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)/C=C(\CO[Si](C)(C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C24H46O2Si/c1-17(2)20-13-12-18(3)14-21(20)22(25)15-19(23(4,5)6)16-26-27(10,11)24(7,8)9/h15,17-18,20-21H,12-14,16H2,1-11H3/b19-15+/t18-,20+,21-/m1/s1
• InChIKey: AWZRXYOPNXZZJO-ZLYVANOUSA-N
• XLogP: 7.26
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.72
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one?

The IUPAC name of (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one (CID 101356343) is (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one.

What is the SMILES notation for (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one?

The canonical SMILES for (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)/C=C(\CO[Si](C)(C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one?

The InChIKey is AWZRXYOPNXZZJO-ZLYVANOUSA-N. The full InChI is InChI=1S/C24H46O2Si/c1-17(2)20-13-12-18(3)14-21(20)22(25)15-19(23(4,5)6)16-26-27(10,11)24(7,8)9/h15,17-18,20-21H,12-14,16H2,1-11H3/b19-15+/t18-,20+,21-/m1/s1.

What are the key properties of (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one?

(Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one has a molecular weight of 394.72 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one is sourced from PubChem (CID 101356343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).