About 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate (PubChem CID 162147819) has the molecular formula C41H62O6
and a molecular weight of 650.94 g/mol. Its IUPAC name is 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate |
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| PubChem CID | 162147819 |
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| Molecular Formula | C41H62O6 |
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| Molecular Weight | 650.94 g/mol |
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| Exact Mass | 650.45 |
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| IUPAC Name | 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(C(C)C)CCCC1.C=Cc1ccc(OC(C)OCC)cc1 |
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| InChI | InChI=1S/C17H26O2.C12H20O2.C12H16O2/c1-10(2)16(18)19-17(11(3)4)14-6-12-5-13(8-14)9-15(17)7-12;1-9(2)11(13)14-12(10(3)4)7-5-6-8-12;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2/h11-15H,1,5-9H2,2-4H3;10H,1,5-8H2,2-4H3;4,6-10H,1,5H2,2-3H3 |
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| InChIKey | ZKUKFKVOMRRXQJ-UHFFFAOYSA-N |
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| XLogP | 10.12 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.94 |
| LogP ≤ 5 | 10.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
The IUPAC name of 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate (CID 162147819) is 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate.
What is the SMILES notation for 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
The canonical SMILES for 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(C(C)C)CCCC1.C=Cc1ccc(OC(C)OCC)cc1.
What is the InChIKey of 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
The InChIKey is ZKUKFKVOMRRXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2.C12H20O2.C12H16O2/c1-10(2)16(18)19-17(11(3)4)14-6-12-5-13(8-14)9-15(17)7-12;1-9(2)11(13)14-12(10(3)4)7-5-6-8-12;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2/h11-15H,1,5-9H2,2-4H3;10H,1,5-8H2,2-4H3;4,6-10H,1,5H2,2-3H3.
What are the key properties of 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate has a molecular weight of 650.94 g/mol, XLogP of 10.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-(1-ethoxyethoxy)benzene;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate is sourced from PubChem (CID 162147819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).