About ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one
ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one (PubChem CID 144571719) has the molecular formula C28H46N2O2
and a molecular weight of 442.69 g/mol. Its IUPAC name is ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one.
Molecular Properties
| Compound Name | ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one |
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| PubChem CID | 144571719 |
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| Molecular Formula | C28H46N2O2 |
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| Molecular Weight | 442.69 g/mol |
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| Exact Mass | 442.36 |
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| IUPAC Name | ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one |
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| SMILES | C=CC(=O)N1CCC2(CC1)CC(CC)C2.CC.CC#CC(=O)N1CCC2(CC1)CC(C)C2 |
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| InChI | InChI=1S/C13H19NO.C13H21NO.C2H6/c1-3-4-12(15)14-7-5-13(6-8-14)9-11(2)10-13;1-3-11-9-13(10-11)5-7-14(8-6-13)12(15)4-2;1-2/h11H,5-10H2,1-2H3;4,11H,2-3,5-10H2,1H3;1-2H3 |
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| InChIKey | HKJGXYSQYCGCGI-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 40.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 442.69 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one?
The IUPAC name of ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one (CID 144571719) is ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one.
What is the SMILES notation for ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one?
The canonical SMILES for ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one is C=CC(=O)N1CCC2(CC1)CC(CC)C2.CC.CC#CC(=O)N1CCC2(CC1)CC(C)C2.
What is the InChIKey of ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one?
The InChIKey is HKJGXYSQYCGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C13H21NO.C2H6/c1-3-4-12(15)14-7-5-13(6-8-14)9-11(2)10-13;1-3-11-9-13(10-11)5-7-14(8-6-13)12(15)4-2;1-2/h11H,5-10H2,1-2H3;4,11H,2-3,5-10H2,1H3;1-2H3.
What are the key properties of ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one?
ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one has a molecular weight of 442.69 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethyl-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one;1-(2-methyl-7-azaspiro[3.5]nonan-7-yl)but-2-yn-1-one is sourced from PubChem (CID 144571719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).