About (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate
(2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate (PubChem CID 157391393) has the molecular formula C88H146O10
and a molecular weight of 1364.13 g/mol. Its IUPAC name is (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate.
Molecular Properties
| Compound Name | (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate |
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| PubChem CID | 157391393 |
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| Molecular Formula | C88H146O10 |
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| Molecular Weight | 1364.13 g/mol |
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| Exact Mass | 1363.09 |
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| IUPAC Name | (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate |
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| SMILES | CCC(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCCC1(OC(=O)C(C)CC)C2CC3CC(C2)CC1C3.CCCCC1(OC(=O)C(C)CC)C2CC3CC(C2)CC1C3 |
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| InChI | InChI=1S/C19H32O2.2C18H30O2.C17H28O2.C16H26O2/c1-4-6-7-19(21-18(20)13(3)5-2)16-9-14-8-15(11-16)12-17(19)10-14;1-5-12(4)17(19)20-18(11(2)3)15-7-13-6-14(9-15)10-16(18)8-13;1-4-6-18(20-17(19)12(3)5-2)15-8-13-7-14(10-15)11-16(18)9-13;1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11/h13-17H,4-12H2,1-3H3;11-16H,5-10H2,1-4H3;12-16H,4-11H2,1-3H3;11-15H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3 |
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| InChIKey | BMAYJMTYTCTMIX-UHFFFAOYSA-N |
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| XLogP | 21.93 |
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| TPSA | 131.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 98 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1364.13 |
| LogP ≤ 5 | 21.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Analyze (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate?
The IUPAC name of (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate (CID 157391393) is (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate.
What is the SMILES notation for (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate?
The canonical SMILES for (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate is CCC(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCCC1(OC(=O)C(C)CC)C2CC3CC(C2)CC1C3.CCCCC1(OC(=O)C(C)CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate?
The InChIKey is BMAYJMTYTCTMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.2C18H30O2.C17H28O2.C16H26O2/c1-4-6-7-19(21-18(20)13(3)5-2)16-9-14-8-15(11-16)12-17(19)10-14;1-5-12(4)17(19)20-18(11(2)3)15-7-13-6-14(9-15)10-16(18)8-13;1-4-6-18(20-17(19)12(3)5-2)15-8-13-7-14(10-15)11-16(18)9-13;1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11/h13-17H,4-12H2,1-3H3;11-16H,5-10H2,1-4H3;12-16H,4-11H2,1-3H3;11-15H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3.
What are the key properties of (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate?
(2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate has a molecular weight of 1364.13 g/mol, XLogP of 21.93, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate is sourced from PubChem (CID 157391393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).