About [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate
[(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate (PubChem CID 134847942) has the molecular formula C21H34O3
and a molecular weight of 334.50 g/mol. Its IUPAC name is [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate |
|---|
| PubChem CID | 134847942 |
|---|
| Molecular Formula | C21H34O3 |
|---|
| Molecular Weight | 334.50 g/mol |
|---|
| Exact Mass | 334.25 |
|---|
| IUPAC Name | [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate |
|---|
| SMILES | C=C(C)[C@H]1CC=C(C)C(C[C@H](CCOC(=O)C(C)(C)C)C(C)=O)C1 |
|---|
| InChI | InChI=1S/C21H34O3/c1-14(2)17-9-8-15(3)19(12-17)13-18(16(4)22)10-11-24-20(23)21(5,6)7/h8,17-19H,1,9-13H2,2-7H3/t17-,18-,19?/m0/s1 |
|---|
| InChIKey | JEKZVWVNUFPDLA-ADUPEVMXSA-N |
|---|
| XLogP | 5.11 |
|---|
| TPSA | 43.37 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 24 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 334.50 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate 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 [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate (CID 134847942) is [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate is C=C(C)[C@H]1CC=C(C)C(C[C@H](CCOC(=O)C(C)(C)C)C(C)=O)C1.
What is the InChIKey of [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate?
The InChIKey is JEKZVWVNUFPDLA-ADUPEVMXSA-N. The full InChI is InChI=1S/C21H34O3/c1-14(2)17-9-8-15(3)19(12-17)13-18(16(4)22)10-11-24-20(23)21(5,6)7/h8,17-19H,1,9-13H2,2-7H3/t17-,18-,19?/m0/s1.
What are the key properties of [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate?
[(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate has a molecular weight of 334.50 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134847942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).