About carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde
carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde (PubChem CID 161060486) has the molecular formula C30H38O9
and a molecular weight of 542.63 g/mol. Its IUPAC name is carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde.
Molecular Properties
| Compound Name | carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde |
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| PubChem CID | 161060486 |
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| Molecular Formula | C30H38O9 |
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| Molecular Weight | 542.63 g/mol |
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| Exact Mass | 542.25 |
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| IUPAC Name | carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde |
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| SMILES | CCCC(=O)OCC.CCOC(=O)C(=Cc1ccc(C)cc1)C(=O)OCC.Cc1ccc(C=O)cc1.O=C=O |
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| InChI | InChI=1S/C15H18O4.C8H8O.C6H12O2.CO2/c1-4-18-14(16)13(15(17)19-5-2)10-12-8-6-11(3)7-9-12;1-7-2-4-8(6-9)5-3-7;1-3-5-6(7)8-4-2;2-1-3/h6-10H,4-5H2,1-3H3;2-6H,1H3;3-5H2,1-2H3; |
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| InChIKey | UDIDHQFOYOASRF-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 130.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.63 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde?
The IUPAC name of carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde (CID 161060486) is carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde.
What is the SMILES notation for carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde?
The canonical SMILES for carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde is CCCC(=O)OCC.CCOC(=O)C(=Cc1ccc(C)cc1)C(=O)OCC.Cc1ccc(C=O)cc1.O=C=O.
What is the InChIKey of carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde?
The InChIKey is UDIDHQFOYOASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4.C8H8O.C6H12O2.CO2/c1-4-18-14(16)13(15(17)19-5-2)10-12-8-6-11(3)7-9-12;1-7-2-4-8(6-9)5-3-7;1-3-5-6(7)8-4-2;2-1-3/h6-10H,4-5H2,1-3H3;2-6H,1H3;3-5H2,1-2H3;.
What are the key properties of carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde?
carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde has a molecular weight of 542.63 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;4-methylbenzaldehyde is sourced from PubChem (CID 161060486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).