About [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone
[3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone (PubChem CID 118404094) has the molecular formula C29H45NO4
and a molecular weight of 471.68 g/mol. Its IUPAC name is [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone |
|---|
| PubChem CID | 118404094 |
|---|
| Molecular Formula | C29H45NO4 |
|---|
| Molecular Weight | 471.68 g/mol |
|---|
| Exact Mass | 471.33 |
|---|
| IUPAC Name | [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone |
|---|
| SMILES | C=C(C)C1CCC(C(=O)N2CCOCC2)CC1c1c(O)cc(C(C)(C)CCCCCC)cc1O |
|---|
| InChI | InChI=1S/C29H45NO4/c1-6-7-8-9-12-29(4,5)22-18-25(31)27(26(32)19-22)24-17-21(10-11-23(24)20(2)3)28(33)30-13-15-34-16-14-30/h18-19,21,23-24,31-32H,2,6-17H2,1,3-5H3 |
|---|
| InChIKey | YIYZTVOQKUSWMR-UHFFFAOYSA-N |
|---|
| XLogP | 6.28 |
|---|
| TPSA | 70.00 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 471.68 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone 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 [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone (CID 118404094) is [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone is C=C(C)C1CCC(C(=O)N2CCOCC2)CC1c1c(O)cc(C(C)(C)CCCCCC)cc1O.
What is the InChIKey of [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone?
The InChIKey is YIYZTVOQKUSWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO4/c1-6-7-8-9-12-29(4,5)22-18-25(31)27(26(32)19-22)24-17-21(10-11-23(24)20(2)3)28(33)30-13-15-34-16-14-30/h18-19,21,23-24,31-32H,2,6-17H2,1,3-5H3.
What are the key properties of [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone?
[3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone has a molecular weight of 471.68 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118404094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).