About butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one
butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 160935030) has the molecular formula C29H50N2O4
and a molecular weight of 490.73 g/mol. Its IUPAC name is butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one.
Molecular Properties
| Compound Name | butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one |
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| PubChem CID | 160935030 |
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| Molecular Formula | C29H50N2O4 |
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| Molecular Weight | 490.73 g/mol |
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| Exact Mass | 490.38 |
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| IUPAC Name | butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one |
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| SMILES | CC1=CC(N2CCOCC2)CCC1.CCC(C)=O.C[C@@H](C(=O)N1CCOCC1)[C@]1(C)C=CCCC1 |
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| InChI | InChI=1S/C14H23NO2.C11H19NO.C4H8O/c1-12(14(2)6-4-3-5-7-14)13(16)15-8-10-17-11-9-15;1-10-3-2-4-11(9-10)12-5-7-13-8-6-12;1-3-4(2)5/h4,6,12H,3,5,7-11H2,1-2H3;9,11H,2-8H2,1H3;3H2,1-2H3/t12-,14+;;/m0../s1 |
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| InChIKey | STTOEUZYCMBBEZ-CIKMBUIBSA-N |
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| XLogP | 5.03 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.73 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one (CID 160935030) is butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one is CC1=CC(N2CCOCC2)CCC1.CCC(C)=O.C[C@@H](C(=O)N1CCOCC1)[C@]1(C)C=CCCC1.
What is the InChIKey of butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is STTOEUZYCMBBEZ-CIKMBUIBSA-N. The full InChI is InChI=1S/C14H23NO2.C11H19NO.C4H8O/c1-12(14(2)6-4-3-5-7-14)13(16)15-8-10-17-11-9-15;1-10-3-2-4-11(9-10)12-5-7-13-8-6-12;1-3-4(2)5/h4,6,12H,3,5,7-11H2,1-2H3;9,11H,2-8H2,1H3;3H2,1-2H3/t12-,14+;;/m0../s1.
What are the key properties of butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one?
butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 490.73 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;4-(3-methylcyclohex-2-en-1-yl)morpholine;(2R)-2-[(1S)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 160935030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).