About (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
(1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 158827084) has the molecular formula C34H50O9
and a molecular weight of 602.77 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate |
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| PubChem CID | 158827084 |
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| Molecular Formula | C34H50O9 |
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| Molecular Weight | 602.77 g/mol |
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| Exact Mass | 602.35 |
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| IUPAC Name | (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OC1(CC)CCCCC1.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O |
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| InChI | InChI=1S/C14H20O3.C12H20O2.C8H10O4/c1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-4-12(8-6-5-7-9-12)14-11(13)10(2)3;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-11,16H,1,3-8H2,2H3;2,4-9H2,1,3H3;6H,1,3-4H2,2H3 |
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| InChIKey | IWOYPAUEENYBIE-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 125.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.77 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', '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-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 158827084) is (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CCCCC1.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.
What is the InChIKey of (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The InChIKey is IWOYPAUEENYBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.C12H20O2.C8H10O4/c1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-4-12(8-6-5-7-9-12)14-11(13)10(2)3;1-5(2)7(9)12-6-3-4-11-8(6)10/h10-11,16H,1,3-8H2,2H3;2,4-9H2,1,3H3;6H,1,3-4H2,2H3.
What are the key properties of (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
(1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 602.77 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 158827084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).