About methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate
methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate (PubChem CID 134833859) has the molecular formula C22H38O4Si
and a molecular weight of 394.63 g/mol. Its IUPAC name is methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate.
Molecular Properties
| Compound Name | methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate |
|---|
| PubChem CID | 134833859 |
|---|
| Molecular Formula | C22H38O4Si |
|---|
| Molecular Weight | 394.63 g/mol |
|---|
| Exact Mass | 394.25 |
|---|
| IUPAC Name | methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate |
|---|
| SMILES | C=C1C(C)=C(OC/C=C/CCO[Si](C)(C)C(C)(C)C)CC[C@]1(C)C(=O)OC |
|---|
| InChI | InChI=1S/C22H38O4Si/c1-17-18(2)22(6,20(23)24-7)14-13-19(17)25-15-11-10-12-16-26-27(8,9)21(3,4)5/h10-11H,2,12-16H2,1,3-9H3/b11-10+/t22-/m0/s1 |
|---|
| InChIKey | HRCHPSXHTGCOQG-NEQMZLFVSA-N |
|---|
| XLogP | 5.77 |
|---|
| TPSA | 44.76 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 394.63 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate 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 methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate (CID 134833859) is methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate is C=C1C(C)=C(OC/C=C/CCO[Si](C)(C)C(C)(C)C)CC[C@]1(C)C(=O)OC.
What is the InChIKey of methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate?
The InChIKey is HRCHPSXHTGCOQG-NEQMZLFVSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-17-18(2)22(6,20(23)24-7)14-13-19(17)25-15-11-10-12-16-26-27(8,9)21(3,4)5/h10-11H,2,12-16H2,1,3-9H3/b11-10+/t22-/m0/s1.
What are the key properties of methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate?
methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate has a molecular weight of 394.63 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoxy]-1,3-dimethyl-2-methylidenecyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134833859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).