About (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol
(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol (PubChem CID 145385667) has the molecular formula C33H58OS
and a molecular weight of 502.89 g/mol. Its IUPAC name is (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol.
Molecular Properties
| Compound Name | (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol |
|---|
| PubChem CID | 145385667 |
|---|
| Molecular Formula | C33H58OS |
|---|
| Molecular Weight | 502.89 g/mol |
|---|
| Exact Mass | 502.42 |
|---|
| IUPAC Name | (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol |
|---|
| SMILES | C=C(C)COC(=C/CC1CCC(C2CCC(CCCCC)CC2)CC1)/C(=C\C)CCCCCCS |
|---|
| InChI | InChI=1S/C33H58OS/c1-5-7-10-13-28-15-20-31(21-16-28)32-22-17-29(18-23-32)19-24-33(34-26-27(3)4)30(6-2)14-11-8-9-12-25-35/h6,24,28-29,31-32,35H,3,5,7-23,25-26H2,1-2,4H3/b30-6-,33-24+ |
|---|
| InChIKey | GPZUGKBCJCUEMF-RSSDDTHISA-N |
|---|
| XLogP | 10.87 |
|---|
| TPSA | 9.23 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 17 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 502.89 |
| LogP ≤ 5 | 10.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol 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 (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol?
The IUPAC name of (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol (CID 145385667) is (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol.
What is the SMILES notation for (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol?
The canonical SMILES for (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol is C=C(C)COC(=C/CC1CCC(C2CCC(CCCCC)CC2)CC1)/C(=C\C)CCCCCCS.
What is the InChIKey of (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol?
The InChIKey is GPZUGKBCJCUEMF-RSSDDTHISA-N. The full InChI is InChI=1S/C33H58OS/c1-5-7-10-13-28-15-20-31(21-16-28)32-22-17-29(18-23-32)19-24-33(34-26-27(3)4)30(6-2)14-11-8-9-12-25-35/h6,24,28-29,31-32,35H,3,5,7-23,25-26H2,1-2,4H3/b30-6-,33-24+.
What are the key properties of (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol?
(E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol has a molecular weight of 502.89 g/mol, XLogP of 10.87, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7Z)-7-ethylidene-8-(2-methylprop-2-enoxy)-10-[4-(4-pentylcyclohexyl)cyclohexyl]dec-8-ene-1-thiol is sourced from PubChem (CID 145385667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).