About butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate
butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate (PubChem CID 163420054) has the molecular formula C30H48O12
and a molecular weight of 600.70 g/mol. Its IUPAC name is butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate.
Molecular Properties
| Compound Name | butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate |
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| PubChem CID | 163420054 |
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| Molecular Formula | C30H48O12 |
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| Molecular Weight | 600.70 g/mol |
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| Exact Mass | 600.31 |
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| IUPAC Name | butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate |
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| SMILES | C=CC(=O)OC(=O)C(C)C.C=CC(=O)OC(=O)CCC.CC(C)C(=O)OC(=O)C(C)C.CCCC(=O)OC(=O)CCC |
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| InChI | InChI=1S/2C8H14O3.2C7H10O3/c1-5(2)7(9)11-8(10)6(3)4;1-3-5-7(9)11-8(10)6-4-2;1-4-6(8)10-7(9)5(2)3;1-3-5-7(9)10-6(8)4-2/h5-6H,1-4H3;3-6H2,1-2H3;4-5H,1H2,2-3H3;4H,2-3,5H2,1H3 |
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| InChIKey | AHRVZQUQXJBQNK-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 173.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.70 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate?
The IUPAC name of butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate (CID 163420054) is butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate.
What is the SMILES notation for butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate?
The canonical SMILES for butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate is C=CC(=O)OC(=O)C(C)C.C=CC(=O)OC(=O)CCC.CC(C)C(=O)OC(=O)C(C)C.CCCC(=O)OC(=O)CCC.
What is the InChIKey of butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate?
The InChIKey is AHRVZQUQXJBQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O3.2C7H10O3/c1-5(2)7(9)11-8(10)6(3)4;1-3-5-7(9)11-8(10)6-4-2;1-4-6(8)10-7(9)5(2)3;1-3-5-7(9)10-6(8)4-2/h5-6H,1-4H3;3-6H2,1-2H3;4-5H,1H2,2-3H3;4H,2-3,5H2,1H3.
What are the key properties of butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate?
butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate has a molecular weight of 600.70 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate is sourced from PubChem (CID 163420054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).